Crystallography Open Database

Information card for entry 4106192

Preview

Coordinates	4106192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Br N2 O4
Calculated formula	C30 H27 Br N2 O4
SMILES	Brc1ccc(N[C@@H](c2ccccc2)[C@](NC(=O)OCc2ccccc2)(c2ccccc2)C(=O)OC)cc1
Title of publication	Diastereoselectively Switchable Enantioselective Trapping of Carbamate Ammonium Ylides with Imines
Authors of publication	Jun Jiang; Hua-Dong Xu; Jian-Bei Xi; Bai-Yan Ren; Feng-Ping Lv; Xin Guo; Li-Qin Jiang; Zhi-Yong Zhang; Wen-Hao Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8428 - 8431
a	8.0469 ± 0.0008 Å
b	16.2859 ± 0.0016 Å
c	10.5311 ± 0.001 Å
α	90°
β	106.797 ± 0.003°
γ	90°
Cell volume	1321.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0536
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106192.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106192.cif
52990	2012-04-17	cif/ Adding structures of 4106192 via cif-deposit CGI script.	4106192.cif