Crystallography Open Database

Information card for entry 4108976

Preview

Coordinates	4108976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Br2 N4 O5
Calculated formula	C27 H22 Br2 N4 O5
SMILES	Brc1ccc(cc1)C(=O)C1=CCCC[C@H]1C/C(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccc(Br)cc1
Title of publication	Enantioselective Rauhut-Currier Reactions Promoted by Protected Cysteine
Authors of publication	Carrie E. Aroyan; Scott J. Miller
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	256 - 257
a	7.3503 ± 0.0015 Å
b	11.878 ± 0.002 Å
c	33.132 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2892.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0891
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178835 (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 4/10/89.	4108976.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108976.cif
57686	2012-05-18	cif/ Adding structures of 4108976 via cif-deposit CGI script.	4108976.cif