Crystallography Open Database

Information card for entry 4107731

Preview

Coordinates	4107731.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C20 H24 Br N O8
Calculated formula	C20 H24 Br N O8
SMILES	Brc1ccc(cc1)[C@H]1NC([C@H]([C@H]1C(=O)OC)C(=O)OC)(C(=O)OCC)C(=O)OCC
Title of publication	Asymmetric Organocatalytic Three-Component 1,3-Dipolar Cycloaddition: Control of Stereochemistry via a Chiral Brønsted Acid Activated Dipole
Authors of publication	Xiao-Hua Chen; Wen-Quan Zhang; Liu-Zhu Gong
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5652 - 5653
a	11.4513 ± 0.0005 Å
b	12.4207 ± 0.0008 Å
c	15.2454 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2168.4 ± 0.19 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0837
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
178823 (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 4/10/77.	4107731.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107731.cif
55880	2012-05-07	cif/ Adding structures of 4107731 via cif-deposit CGI script.	4107731.cif