Crystallography Open Database

Information card for entry 4026906

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Structure parameters

Formula	C16 H12 Br N O3
Calculated formula	C16 H12 Br N O3
SMILES	Brc1ccc(cc1)C(=O)[C@H]1[C@H](c2ccccc2)NC(=O)O1
Title of publication	Enantioselective Cascade Reactions of Stable Sulfur Ylides and Nitroolefins through an Axial-to-Central Chirality Transfer Strategy
Authors of publication	Liang-Qiu Lu; Zhi-Hui Ming; Jing An; Chao Li; Jia-Rong Chen; Wen-Jing Xiao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1072 - 1080
a	7.9944 ± 0.0011 Å
b	6.2207 ± 0.0009 Å
c	14.801 ± 0.002 Å
α	90°
β	103.384 ± 0.002°
γ	90°
Cell volume	716.07 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026906.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026906.cif
80964	2013-04-11	cif/ Adding structures of 4026906 via cif-deposit CGI script.	4026906.cif