Crystallography Open Database

Information card for entry 7111741

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Structure parameters

Formula	C13 H12 Br N O3
Calculated formula	C13 H12 Br N O3
SMILES	Brc1ccc(N2C(=O)[C@H](CC2=O)CC(=O)C)cc1
Title of publication	Enantioselective Michael addition of ketones to maleimides catalyzed by bifunctional monosulfonyl DPEN salt
Authors of publication	Yu, Feng; Sun, Xiaomin; Jin, Zhichao; Wen, Shigang; Liang, Xinmiao; Ye, Jinxing
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4589 - 4591
a	6.3371 ± 0.0016 Å
b	11.773 ± 0.003 Å
c	17.66 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1317.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0693
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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.	7111741.cif
180231	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 7/11/17.	7111741.cif
96759	2014-01-29	cif/ Adding structures of 7111741 via cif-deposit CGI script.	7111741.cif