Crystallography Open Database

Information card for entry 4106193

Preview

Coordinates	4106193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 Br N2 O5
Calculated formula	C31 H29 Br N2 O5
SMILES	Brc1ccccc1[C@@H](Nc1ccc(OC)cc1)[C@](NC(=O)OCc1ccccc1)(c1ccccc1)C(=O)OC
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	8.5528 ± 0.0003 Å
b	14.2736 ± 0.0005 Å
c	11.6894 ± 0.0004 Å
α	90°
β	102.228 ± 0.001°
γ	90°
Cell volume	1394.66 ± 0.08 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	0.0258
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4106193.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106193.cif
52991	2012-04-17	cif/ Adding structures of 4106193 via cif-deposit CGI script.	4106193.cif