Crystallography Open Database

Information card for entry 4109868

Preview

Coordinates	4109868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Br N O5
Calculated formula	C20 H18 Br N O5
SMILES	Brc1ccc(NC(=O)[C@H]2C([C@@H]2c2ccccc2)(C(=O)OC)C(=O)OC)cc1
Title of publication	Organocatalytic Enantioselective Cascade Michael-Alkylation Reactions: Synthesis of Chiral Cyclopropanes and Investigation of Unexpected Organocatalyzed Stereoselective Ring Opening of Cyclopropanes
Authors of publication	Hexin Xie; Liansuo Zu; Hao Li; Jian Wang; Wei Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10886 - 10894
a	11.5548 ± 0.0007 Å
b	14.7492 ± 0.0008 Å
c	11.6438 ± 0.0007 Å
α	90°
β	92.817 ± 0.003°
γ	90°
Cell volume	1982 ± 0.2 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 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	0.1093
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	0.742
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
178844 (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 4/10/98.	4109868.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109868.cif
58646	2012-05-29	cif/ Adding structures of 4109868 via cif-deposit CGI script.	4109868.cif