Startseite The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn
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The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn

  • Fei Zou , Sheng-Ting Zhang , Jue-Yuan Chen und Lin Yuan ORCID logo EMAIL logo
Veröffentlicht/Copyright: 13. April 2023

Abstract

C14H12Br2O6Zn, monoclinic, C2/c (no. 15), a = 29.43(2) Å, b = 4.774(4) Å, c = 11.658(9) Å, β =  103.194 ( 7 ) , V = 1595(2) Å3, Z = 4, R g t (F) = 0.0235, w R r e f (F 2) = 0.0647, T = 296(2) K.

CCDC no.: 2251359

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: block
Size: 0.46 × 0.39 × 0.31 mm
Wavelength:

μ:
Mo Kα radiation (0.71073 Å)

6.58 mm−1
Diffractometer, scan mode:

θ max, completeness:
Bruker APEX-II, φ and ω

25.0°, >99%
N(hkl)measured , N(hkl)unique, R int: 6951, 1406, 0.033
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 1282
N(param)refined: 112
Programs: Bruker [1], SHELX [2, 3]
Table 2:

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

Atom x y z U iso*/U eq
Zn1 0.000000 0.000000 0.000000 0.02945 (16)
Br1 0.22301 (2) 0.41307 (10) −0.15865 (3) 0.06235 (18)
O1 0.05905 (6) 0.2199 (4) 0.05857 (16) 0.0335 (4)
O2 −0.03340 (7) 0.2070 (4) 0.11757 (16) 0.0337 (4)
C1 0.09456 (9) 0.2460 (5) 0.0101 (2) 0.0283 (5)
O3 0.02383 (8) −0.3061 (4) 0.13883 (18) 0.0374 (5)
H3A 0.040732 −0.430456 0.115160 0.056*
C4 0.17177 (10) 0.3396 (7) −0.0903 (3) 0.0391 (7)
C6 0.10011 (9) 0.0945 (5) −0.0909 (2) 0.0292 (6)
C5 0.13898 (10) 0.1455 (6) −0.1397 (2) 0.0365 (6)
H5 0.142333 0.046330 −0.205909 0.044*
C7 0.06901 (10) −0.1242 (6) −0.1452 (2) 0.0338 (6)
H7 0.076727 −0.213798 −0.209017 0.041*
C3 0.16772 (10) 0.4840 (7) 0.0104 (3) 0.0410 (7)
H3 0.190588 0.612163 0.044764 0.049*
C2 0.13029 (10) 0.4385 (6) 0.0590 (3) 0.0380 (7)
H2 0.128237 0.537199 0.126435 0.046*
H3B 0.0048 (15) −0.384 (10) 0.151 (4) 0.070 (15)*

1 Source of material

5-Bromosalicylaldehyde (402 mg, 2 mmol) and zinc acetate (183 mg, 1 mmol) were added to ethanol (10 mL) and refluxed for 1 h to obtain the complex. The pure zinc complex can be obtained by removing solvent, washing with little cold ethanol and recrystallizing in ethanol (326 mg, 70% yield). The crystals of the title compound were obtained by slow evaporation within a week.

2 Experimental details

All hydrogen atoms were identified in difference Fourier syntheses. The U iso values of the methyl groups were set to 1.5U eq (C) and the U iso values of all other hydrogen atons were set to 1.2U eq (C).

3 Comment

Zinc complexes have a wide range of biological activities. It can be used with drugs for the treatment of Alzheimer’s disease, as well as antibacterial, anticonvulsant, antidiabetic, anti-inflammatory and antiproliferative-antitumor [4], [5], [6], [7], [8].

Herein, a new bis(4-bromo-2-formylphenoxy)zinc dihydrate compound was synthesized and characterized by single-crystal X-ray diffraction [1], [2], [3]. In the crystal, the complex exhibits crystallographic C i symmetry with the Zn(II) atom located on an inversion center. Two 5-bromo-salicylaldehyde anions are chelated through their phenolate O(1) and carbonyl O(2) oxygen atoms in trans-position to the metal ion and occupied on the equatorial plane. At the same time, the planes of the two 5-bromo-salicylaldehyde anions are parallel to each other. A slightly distorted octahedral coordination geometry of Zn(II) is furnished by the oxygen atoms of two water molecules in axial positions. The geometry of the metal center is similar to those of the earlier reported zinc(II) complexes with substituted salicylaldehyde ligands [9], [10], [11], [12], [13].


Corresponding author: Lin Yuan, College of Chemistry and Bioengineering, Hunan University of Science and Engineering, Yongzhou, Hunan 425199, P. R. China, E-mail:

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

  2. Research funding: Natural Science Foundation of Hunan Province of China (2021JJ30291), the Scientific Research Fund of Hunan Provincial Education Department (21A0518, 21C0691), National undergraduate training program for innovation and entrepreneurship (202210551005X, 202210551011X), Undergraduate Training Program for Innovation and Entrepreneurship of Hunan Province of China ([2022]174-4207, [2022]174-4213), Yongzhou Guiding Science and Technology Plan Project (2021).

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

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Received: 2023-03-08
Accepted: 2023-03-24
Published Online: 2023-04-13
Published in Print: 2023-06-27

© 2023 the author(s), published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of phenyl(3,3-dichloro-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one)methanone, C7H4Cl2N2O
  4. Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
  5. Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
  6. The crystal structure of 1-(2-chlorobenzyl)-3-(3,5-dichlorophenyl)urea, C14H11Cl3N2O
  7. Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
  8. Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
  9. The crystal structure of ((E)-2,4-dichloro-6-(((2-hydroxy-5-nitrophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Cl2MnN5O4
  10. The crystal structure of aqua-bis{2-bromo-6-((2-(2-phenylacetyl)hydrazineylidene)methyl)phenolato-κ3 N,O,O′}-dimethylformamide-κ1 O-erbium(III) chloride – dimethylformamide – water (1/2/1), C39H49N7O9Br2ClEr
  11. Crystal structure of (diaqua-bis(phenanthroline-K 2 N,N′)-tetrakis(m 2-3,4,5,6-tetrafluorophthalato-K 4 O,O:O′:O″;K 2 O:O′)dierbium (III) phenanthroline (1/2), C80H38Er2F16N8O18
  12. Crystal structure of (E)-7-methoxy-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C20H17F3O3
  13. The crystal structure of 4–(4,4,5,5–tetramethyl–1,3,2–dioxaborolan–2–yl)morpholine, C10H20BNO3
  14. The crystal structure of catena–poly[aqua(1-naphthoato-κ 2 O,O′)-(μ-1-naphthoato-κ 4 O:O,O′:O′)lead(II)], C22H16O5Pb
  15. The crystal structure of 1-(4-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  16. The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
  17. Crystal structure of cyclo-(bis(µ2-3,3′-(1H-imidazole-3-ium-1,3-diyl)dipropionato-κ4 O,O′:O″,O″′)-dinitrato-κ2 O,O′-tetraoxido-diuranium(VI) C18H22N6O18U2
  18. The crystal structure of catena-[nitrato-κ 2 O,O′-(μ 3-3-iodobenzene-1,2-dicarboxylato-κ 4 O:O′:O″,O‴)-(2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)lanthanum(III)], C23H14IN4O7La
  19. Redetermination of crystal structure of [bis(pyridin-2-ylmethyl)amine-κ 3 N,,]chloridopalladium(II) chloride monohydrate
  20. Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
  21. Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
  22. The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS
  23. The crystal structure of di-μ-1-naphthylacetato-κ 3 O,O′:O;κ 3 O:O,O′-bis[(1-naphthylacetato-κ 2 O,O′)(2,2′-bipyridine-κ 2 N,N′)lead(II)] monohydrate, C68H54N4O9Pb2
  24. Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
  25. Crystal structure of bis(tetrapropylammonium) terephthalate – 1-(diaminomethylene)thiourea – water (1/2/4) C18H40N5O4S
  26. Crystal structure of (E)-7-fluoro-2-(4-morpholinobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C21H20FNO2
  27. The crystal structure of poly[diaqua-bis(μ 3-5-bromobenzene-1,3-dicarboxylato-κ 3 O,O,O′)-(μ 2-1,3-bis-(4-pyridyl)-propane-κ 2 N,N′)-dizinc(II))] – 5-bromobenzene-1,3-dicarboxylic acid [2/1], C37H29Br3N2O14Zn2
  28. The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2
  29. Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
  30. The crystal structure of N1,N3-di((E)-benzylidene) isophthalohydrazide dihydrate, C 22 H 22 N 4 O 4
  31. Crystal structure of 7α,11α-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
  32. Crystal structure of 4-chloro-N′-[(1E)-pyridin-3-ylmethylidene]benzohydrazide, C13H10ClN3O
  33. The crystal structure of (Z)-3-(1-(2-((E)-4-isopropylbenzylidene)hydrazinyl)ethylidene) chroman-2,4-dione, C21H20N2O3
  34. Crystal structure of E-7-fluoro-2-(2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H12F4O
  35. Crystal structure of bis(6-aminopyridine-2-carboxylato–k2O,N)-bis(N,N-dimethylformamide-k1 O)zinc(II), C18H24N6O6Zn
  36. Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
  37. Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
  38. Crystal structure of tris(2,2′-bipyridine-κ2 N,N′)iron(II) triiodide – dichloromethane (2/1), C61H50Cl2Fe2I12N12
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  40. The crystal structure of 1-(2-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  41. Crystal structure of potassium bis(pentaselenido-κ 2 Se 1,Se 5)palladate(II), K2[Pd(Se5)2]
  42. The crystal structure of 5,10-bis(2-methoxyethyl)-5,10-dihydro-[1,2,3,4]tetrathiocino[5,6-b:8, 7-b′]diindole, C22H22N2O2S4
  43. The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3
  44. Crystal structure of bis{μ2-(4-acetyl-phenoxy)acetato-κ2 O:O′}-bis{μ2-(4-acetyl-phenoxy)acetato-κ3 O,O′:O)- bis{(4-acetyl-phenoxy)acetato-κ2 O,O′}-bis(phenanthrolin-κ2 N,N′)didysprosium(III) tetrahydrate, C84H78N4O28Dy2
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  47. Crystal structure of catena-poly[bis(μ2-dicyanamide-κ2 N:N′)-bis(4-vinylpyridine-κN)-copper(II)], C18H14CuN8
  48. The crystal structure of iguratimod-dimethylformamide (1/1), C17H14N2O6S·C3H7NO
  49. Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
  50. The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn
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