Crystallography Open Database

Information card for entry 7113078

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Structure parameters

Formula	C14 H13 Br O3
Calculated formula	C14 H13 Br O3
SMILES	Brc1ccc([C@H](CC(=O)C)[C@H]2OC(=O)C=C2)cc1
Title of publication	Asymmetric vinylogous Michael reaction of alpha,beta-unsaturated ketones with gamma-butenolide under multifunctional catalysis.
Authors of publication	Huang, Huicai; Yu, Feng; Jin, Zhichao; Li, Wenjun; Wu, Wenbin; Liang, Xinmiao; Ye, Jinxing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5957 - 5959
a	6.5631 ± 0.0011 Å
b	7.7659 ± 0.0012 Å
c	27.286 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1390.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0765
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.847
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113078.cif
180244	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113078.cif
112243	2014-04-30	cif/ Adding structures of 7113078 via cif-deposit CGI script.	7113078.cif