Crystallography Open Database

Information card for entry 1503437

Preview

Coordinates	1503437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Br N O3
Calculated formula	C11 H12 Br N O3
SMILES	Brc1ccc([C@@H]([C@@H](C=O)C)CN(=O)=O)cc1
Title of publication	Chemzymes: a new class of structurally rigid tricyclic amphibian organocatalyst inspired by natural product.
Authors of publication	Xiao, Jian; Xu, Feng-Xia; Lu, Yun-Peng; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1220 - 1223
a	10.6835 ± 0.0006 Å
b	8.7762 ± 0.0005 Å
c	12.7768 ± 0.0007 Å
α	90°
β	97.709 ± 0.004°
γ	90°
Cell volume	1187.13 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0862
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176729 (current)	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.	1503437.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503437.cif
37308	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503437 via cif-deposit CGI script.	1503437.cif