Crystallography Open Database

Information card for entry 7242617

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Structure parameters

Formula	C11 H14 Br Cl O2
Calculated formula	C11 H14 Br Cl O2
SMILES	Brc1ccc([C@H](OC)[C@@H](O)CCl)c(c1)C
Title of publication	Catalytic enantioselective bromohydroxylation of cinnamyl alcohols
Authors of publication	Li, Jing; Shi, Yian
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	13040 - 13046
a	10.45924 ± 0.00004 Å
b	10.51707 ± 0.00004 Å
c	22.10012 ± 0.00008 Å
α	90°
β	90°
γ	90°
Cell volume	2431.03 ± 0.016 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0174
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242617.cif
296876	2024-12-16	cif/7: Fixing Z values and formulae	7242617.cif
263964	2021-04-08	cif/ Adding structures of 7242615, 7242616, 7242617 via cif-deposit CGI script.	7242617.cif