Crystallography Open Database

Information card for entry 1503839

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Structure parameters

Formula	C14 H16 Br N O3
Calculated formula	C14 H16 Br N O3
SMILES	Brc1ccc([C@@H]([C@H]2C(=O)CCCC2)CN(=O)=O)cc1
Title of publication	Rational design of organocatalyst: highly stereoselective Michael addition of cyclic ketones to nitroolefins.
Authors of publication	Tan, Bin; Zeng, Xiaofei; Lu, Yunpeng; Chua, Pei Juan; Zhong, Guofu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1927 - 1930
a	5.5253 ± 0.0003 Å
b	8.5106 ± 0.0004 Å
c	30.7793 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1447.35 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0539
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503839.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503839.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503839.cif
39128	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503839 via cif-deposit CGI script.	1503839.cif