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The crystal structure of 2-(2′-carboxybenzyl)benzoic acid, C15H12O5

  • Yan Xi-Hai , Zhao Bo , Fan Peng-Cheng and Tai Xi-Shi ORCID logo EMAIL logo
Published/Copyright: October 31, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 240 Issue 1

Abstract

C15H12O5, monoclinic, P21/c (no. 14), a = 16.1399(4) Å, b = 19.2950(5) Å, c = 8.2567(2) Å, β = 97.078(1)°, V = 2551.70(11) Å3, Z = 8, R gt (F) = 0.0440, wRref (F 2) = 0.1326, T = 299.15 K.

CCDC no.: 2389967

A part of the molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Colourless needle
Size: 0.20 × 0.18 × 0.15 mm
Wavelength:

μ:		 Mo Kα radiation (0.71073 Å)

0.11 mm−1
Diffractometer, scan mode:

θ max, completeness:		 XtaLAB AFC12 (RINC),

28.3°, >99 %
N(hkl)measured, N(hkl)unique, R int: 62952, 6299, 0.077
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 4393
N(param)refined: 373
Programs: Bruker, 1 Olex2, 2 SHELX, 3 Diamond 4
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z U iso*/U eq
O1 0.13444 (7) 0.03007 (6) 0.24866 (16) 0.0640 (3)
O2 0.21994 (7) −0.05553 (6) 0.33994 (17) 0.0675 (3)
H2 0.176708 −0.072383 0.365318 0.101*
O3 0.48132 (7) 0.19619 (5) −0.00492 (16) 0.0606 (3)
O4 0.40405 (7) 0.31753 (6) −0.00362 (19) 0.0715 (4)
H4 0.371890 0.345503 0.029831 0.107*
O5 0.49253 (8) 0.40326 (6) 0.06636 (17) 0.0688 (3)
C1 0.20332 (9) 0.00508 (8) 0.26788 (18) 0.0475 (3)
C2 0.27806 (9) 0.03739 (7) 0.21094 (17) 0.0435 (3)
C3 0.35631 (9) 0.00677 (8) 0.23988 (19) 0.0494 (3)
H3 0.363442 −0.033834 0.300678 0.059*
C4 0.42334 (9) 0.03664 (7) 0.1784 (2) 0.0505 (4)
H4A 0.475625 0.015944 0.198869 0.061*
C5 0.41451 (9) 0.09669 (7) 0.08703 (18) 0.0447 (3)
C6 0.33671 (9) 0.12837 (8) 0.06145 (19) 0.0506 (4)
H6A 0.330121 0.169647 0.003114 0.061*
C7 0.26915 (9) 0.09869 (8) 0.12245 (19) 0.0489 (3)
H7 0.217140 0.119982 0.104094 0.059*
C8 0.48834 (10) 0.12376 (8) 0.0135 (2) 0.0511 (4)
H8A 0.5412 (12) 0.1122 (10) 0.086 (2) 0.072 (5)*
H8B 0.4913 (12) 0.1022 (10) −0.099 (2) 0.075 (5)*
C9 0.54668 (9) 0.23079 (7) −0.05642 (18) 0.0457 (3)
C10 0.61349 (10) 0.19746 (8) −0.11460 (19) 0.0530 (4)
H10 0.613420 0.149445 −0.124354 0.064*
C11 0.67974 (10) 0.23527 (9) −0.1578 (2) 0.0590 (4)
H11 0.723740 0.212634 −0.198263 0.071*
C12 0.68138 (10) 0.30619 (9) −0.1417 (2) 0.0633 (4)
H12 0.727019 0.331355 −0.168003 0.076*
C13 0.61487 (10) 0.33976 (8) −0.0863 (2) 0.0553 (4)
H13 0.616050 0.387751 −0.075967 0.066*
C14 0.54609 (9) 0.30325 (7) −0.04565 (17) 0.0450 (3)
C15 0.47616 (9) 0.34273 (7) 0.01016 (19) 0.0477 (3)
O6 0.37366 (7) 0.47515 (6) 0.17952 (16) 0.0602 (3)
H6 0.404622 0.449041 0.136667 0.090*
O7 0.28228 (7) 0.39205 (6) 0.09876 (16) 0.0668 (3)
O8 0.05612 (6) 0.66799 (5) 0.45496 (14) 0.0519 (3)
O9 0.13388 (8) 0.77558 (6) 0.36813 (17) 0.0695 (4)
H9 0.123099 0.734608 0.381641 0.104*
O10 0.08518 (9) 0.87704 (6) 0.42411 (19) 0.0811 (4)
C16 0.30109 (9) 0.44970 (8) 0.16670 (18) 0.0471 (3)
C17 0.23496 (9) 0.48914 (7) 0.23577 (17) 0.0427 (3)
C18 0.25562 (9) 0.54383 (7) 0.34110 (19) 0.0474 (3)
H18 0.311155 0.557011 0.365936 0.057*
C19 0.19402 (9) 0.57895 (8) 0.40954 (19) 0.0491 (3)
H19 0.208411 0.615310 0.481460 0.059*
C20 0.11092 (9) 0.56045 (7) 0.37193 (18) 0.0439 (3)
C21 0.09008 (9) 0.50709 (8) 0.2630 (2) 0.0507 (4)
H21 0.034324 0.495416 0.233880 0.061*
C22 0.15208 (9) 0.47093 (8) 0.1970 (2) 0.0509 (4)
H22 0.137828 0.434179 0.126107 0.061*
C23 0.04364 (9) 0.59434 (7) 0.4545 (2) 0.0496 (4)
H23A −0.010727 0.583105 0.396816 0.059*
H23B 0.045760 0.577504 0.565664 0.059*
C24 −0.00196 (8) 0.70938 (7) 0.51506 (17) 0.0425 (3)
C25 −0.06977 (9) 0.68312 (8) 0.58304 (19) 0.0499 (3)
H25 −0.076993 0.635472 0.590875 0.060*
C26 −0.12652 (10) 0.72791 (9) 0.6390 (2) 0.0562 (4)
H26 −0.172226 0.710154 0.683734 0.067*
C27 −0.11623 (11) 0.79877 (9) 0.6295 (2) 0.0598 (4)
H27 −0.155055 0.828708 0.666215 0.072*
C28 −0.04808 (10) 0.82451 (8) 0.56523 (19) 0.0534 (4)
H28 −0.040503 0.872235 0.561449 0.064*
C29 0.00982 (9) 0.78126 (7) 0.50573 (17) 0.0444 (3)
C30 0.07875 (10) 0.81482 (8) 0.4315 (2) 0.0532 (4)

1 Source of materials

0.2722 g 2-(2′–Carboxybenzyl)benzoic acid (1.0 mmol), 0.080 g NaOH (2.0 mmol), and 0.3110 g calcium perchlorate tetrahydrate (1.0 mmol) solids were dissolved into the 16 ml ethanol-water solution (v:v = 1:1) with stirring. The above mixture was stirred at 75 °C for 6 h and cooled to room temperature. It was then filtered and the filtrate was left still for 30 days. The clear light colourless crystals were received.

2 Experimental details

The hydrogen atoms were positioned geometrically (C–H = 0.93–0.97 Å, O–H = 0.82 Å). Their U iso values were set to 1.2 U eq or 1.5 U eq of the parent atoms.

3 Comment

Carboxylate compounds and their metal complexes have exhibited novel structure 5 , 6 and excellent performance in many ways such as vitro antitumor activity, 7 , 8 electrochemical property, 9 antileishmanial, DNA binding, antioxidant, cytotoxicity, antifungal and antibacterial property, 10 and catalysis. 11 Our research group has also synthesized some carboxylic acid metal complexes, which also showed excellent properties in antitumor, catalysis, fluorescence and other aspects. 12 , 13 , 14 , 15 To further investigate the structure and properties of carboxylate metal complexes, in this work, we prepared to synthesize a calcium complex using 2-(2′-carboxybenzyl)benzoic acid, NaOH and calcium perchlorate tetrahydrate. Unfortunately, calcium ions do not take part in coordination, only obtaining the single crystal of 2-(2′-carboxybenzyl)benzoic acid. The molecular structure of the title compound is shown in Figure. The title compound crystallizes in a monoclinic with space group P121/c1 (no. 14). The molecules are linked together by pairs of intermolecular hydrogen bonds (O6–H6· · ·O5 and O4–H4· · ·O7) to form the dimers. In the title compound, the bond lengths of C1–O1 and C30–O10 are 1.2043(18) and 1.2071(19) Å, respectively, which are in agreement with the value of C=O (1.233 Å). However, the bond lengths of C15–O4, C15–O5, C16–O6 and C16–O7 are 1.2534(18), 1.2723(18), 1.2624(17) and 1.2659(18) Å, respectively, which may be due to the double hydrogen bonds in the dimer. The dihedral angles of ring 1 (C2–C3–C4–C5–C6–C7–C2) and ring 2 (C9–C10–C11–C12–C13–C14–C9), ring 3 (C17–C18–C19–C20–C21–C22–C17) and ring 4 (C24–C25–C26–C27–C28–C29–C24) are 38.43 and 46.01°, showing that two 2-(2′-carboxybenzyl)benzoic acid molecules in dimer are not coplanar. The dimers form a one-dimensional zigzag chain-like structure through single O–H· · ·O hydrogen bond.

Corresponding author: Tai Xi-Shi, College of Chemistry and Chemical Engineering, Weifang University, Weifang, Shandong 261061, P.R. China, E-mail:

Acknowledgments

This project was supported by the talent training support of Henan Academy of Sciences (220608035, 231508001, 242208025) and the National Natural Science Foundation of China (No. 21171132, https://doi.org/10.13039/501100001809).

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: talent training support of Henan Academy of Sciences (220608035, 231508001, 242208025) and the National Natural Science Foundation of China (No. 21171132, https://doi.org/10.13039/501100001809).

  3. Conflict of interest: The authors declare no conflicts of interest regarding this article.

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Received: 2024-09-05
Accepted: 2024-10-10
Published Online: 2024-10-31
Published in Print: 2025-02-25

© 2024 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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https://doi.org/10.1515/ncrs-2024-0359
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of the co-crystal 2,4,6-triamino-1,3,5-triazine-1,3-dioxide — acetic acid (1/2) C7H14N6O6
  4. Crystal structure of the dinuclear mercury(II) complex bis(μ2-bromido)-dibromido-bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol)-κ1 N} dimercury(II), C26H30N10Hg2Br4
  5. Crystal structure of poly[hexaqua-pentakis(μ4-2,2′-bipyridine-4,4′-dicarboxylato-κ4 O:O′:O″:O‴)-(μ2-2,2′-bipyridine-4,4′-dicarboxylato-κ2 O:O)tetraytterbium(III)] hydrate, C36H26N6O16Yb2
  6. Hydrothermal synthesis and crystal structure of catena-poly[(1,10-phenanthroline-κ 2 N,N′)-bis(μ 2-nitroisophthalato-κ 3 O,O′:O″)nickel(II)], C20H13NiN3O7
  7. Crystal structure of 72,73,75,76-tetrafluoro-25,44-dimethyl-31,33,36,38-tetraoxo-31,32,33,36,37,38-hexahydro-3(2,7)-benzo[lmn][3,8]phenanthrolina-1,5(4,1)-dipyridin-1-iuma-2,4(1,2),7(1,4)-tribenzenacyclooctaphane-11,51-diium hexafluoridophosphate, [C46H28F4N4O4][PF6]2, a dicationic cyclophane
  8. Crystal structure of (E)-2-(4-(1H-imidazol-1-yl)benzylidene)-7-fluoro-3,4-dihydronaphthalen-1(2H)-one, C20H15FN2O
  9. The salt crystal structure of etoricoxib hydrochloride, C18H16Cl2N2O2S
  10. The structure of t-butyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate, C37H43FN2O5
  11. The crystal structure of (μ4-oxo)-tri(μ4-2,2′-bipyridine-6,6′-bis(olato)-κ5 O,O′:N:N′:O″)tetrazinc(II) – methylformamide (1/1), C33H25N7O8Zn4
  12. The co-crystal structure of 4-chlorobenzophenone–salicylhydrazide(1/1), C20H17ClN2O3
  13. Crystal structure of 9-fluoro-4-(6-methoxypyridin-2-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine, C18H15FN4O
  14. The crystal structure of the co-crystal composed of benzhydrazide and 5-aminoisophthalic acid, C8H7NO4⋅C7H8N2O
  15. The cocrystal structure of praziquantel-hesperetin (1/1), C35H38N2O8
  16. Crystal structure of new barium manganese fluorides dihydrates, Ba10Mn2F25·2H2O
  17. The crystal structure of bis[μ2-(3-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)propanoate-κ2O:N)-bis(2,2′-bipyridine-κ2 N, N′)dicopper(II)]dinitrate, C42H36Cu2N12O10
  18. Crystal structure of (3,6-di(2-pyridyl)-4-phenylaminopyridazine-κ2N,N′)-bis(2-(p-toluene)pyridinyl-κ2C,N)-iridium(III) hexafluorophosphate –dichloromethane (1/1), C45H37Cl2F6IrN7P
  19. The crystal structure of 2-(2′-carboxybenzyl)benzoic acid, C15H12O5
  20. The crystal structure of dichlorido-[(E)-N′,N″-bis((2E,3E)-3-(hydroxyimino)butan-2-ylidene)-2-((E)-3-(hydroxyimino)butan-2-ylidene)hydrazine-1-carbohydrazonhydrazide-κ 4 N 4]cobalt(II), C13H22N9O3Cl2Co
  21. Crystal structure of (−)-flavesine H, C15H22N2O2
  22. Crystal structure of 3-methoxybenzyl 2-(6-methoxynaphthalen-2-yl)propanoate, C22H22O4
  23. Crystal structure of dicarbonyl(2-oxopyridin-1(2H)-olato-κ 2 O,O)iridium(I), C7H4IrNO4
  24. The crystal structure of 4-(3-(triphenylphosphonio)propyl)piperazin-1-ium dibromide trihydrate, C25H37Br2N2O3P
  25. The crystal structure of ethyl 5,6-dihydroxybenzofuran-3-carboxylate, C11H10O5
  26. Crystal structure of 14-(R)-(2′-cyano-phenoxy)-3,19-diacetyl andrographolide, C31H37NO7
  27. The twinned crystal structure of 10-(4-methyl benzoate)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2′,1′-f] [1,3,2]diazaborinin-4-ium-5-uide, C25H29BF2N2O2
  28. The crystal structure of (9H-thioxanthen-9- ylidene)hydrazine monohydrate, C13H11N2SO0.5
  29. The crystal structure of pyridinium diaqua-{1,2-phenylenebis((carboxylatocarbonyl)amido-κ4 N,N′,O,O′)manganese(III), C15H14MnN3O8
  30. Crystal structure of the hydrogen storage active high entropy phase Tb0.82Sm0.18Ni0.83Co0.17Mg
  31. Crystal structure of diaqua-bis[5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylato-κ 2 N,O)]manganese(II), C14H16MnN10O6
  32. Crystal structures of diiodido-3-((pyridin-2-ylmethylene)amino)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-one-cadmium(II)
  33. Synthesis and crystal structure of methyl 4-(2-ethoxy-2-oxoethoxy)-3,5-dimethoxybenzoate, C14H18O7
  34. Crystal structure of isoxazolo[4,5-b]pyridin-3-amine, C6H5N3O
  35. Crystal structure of 4-chloro-1-isobutyl-1H-imidazo, C14H14ClN3
  36. The crystal structure of 1,1,1,2,2,2-hexakis(2-methyl-2-phenylpropyl)distannane,C60H78Sn2
  37. The crystal structure of (2,7-dimethoxynaphthalene-1,8-diyl)bis((3-nitrophenyl)methanone), C26H18N2O8
  38. Crystal structure of diaqua-tetra((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ 1 N)zinc(II) dinitrate dihydrate, C60H76Cl8N14O14Zn
  39. The crystal structure of diphenyl bis(2-((diphenoxyphosphoryl)amino)ethyl)phosphoramidate monohydrate C40H42N3O10P3
  40. Crystal structure of 4,4′-bis(dibromomethyl)-1,1′-biphenyl, C14H10Br4
  41. Crystal structure of CaPtZn
  42. Crystal structure of 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid, C7H3ClF3NO2
  43. The crystal structure of (3′-(2-bromophenyl)-2-phenyl-[2,2′-bioxiran]-3-yl)(phenyl)methanone, C92H68O12Br4
  44. Crystal structure of ethyl 4-(4-benzylpiperazin-1-yl)benzoate, C20H24N2O2
  45. The crystal structure of bis(selenocyanato-κ1 N)-bis(methanol)-bis((1E,2E)-1,2-bis (1-(pyridin-4-yl)ethylidene)-hydrazine)iron(II) methanol solvate, C34H44FeN10O4Se2
  46. Crystal structure of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(5-(4-methoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one, C26H21BrN2O4
  47. The crystal structure of methyl 4-(4-(methylsulfonyl)phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C19H21NO5S
  48. Crystal structure of 1′,3′-dihydro-2,2′-spirobi[indene]-1,3-dione, C17H12O2
  49. Crystal structure of (E)-2,2′,3,3′-tetrahydro-[1,1′-biindenylidene]-4,4′-diol, C18H16O2
  50. Crystal structure of di-glycylglycinium squarate dihydrate, C12H22N4O12, at 105 K
  51. Crystal structure of {[(4-fluorophenyl)methyl]triphenylphosphonium}dibromocopper(I), [C25H21FP]+[CuBr2]−
  52. Crystal structure of poly[diaqua-bis(μ2-5-((pyridin-4-yl-methyl)amino)benzene-1,3-dicarboxylato-κ 2 N:O)cadmium(II)], C28H26CdN4O10
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