Crystallography Open Database

Information card for entry 4117853

Preview

Coordinates	4117853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Br N2 O2
Calculated formula	C23 H17 Br N2 O2
SMILES	Brc1ccc(cc1)C(=O)[C@H]1N(N=C(C1)c1ccccc1)C(=O)c1ccccc1
Title of publication	Enantioselective Synthesis of Dihydropyrazoles by Formal [4+1] Cycloaddition of in Situ-Derived Azoalkenes and Sulfur Ylides
Authors of publication	Jia-Rong Chen; Wan-Rong Dong; Mathieu Candy; Fang-Fang Pan; Manuel Jörres; Carsten Bolm
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6924 - 6927
a	8.694 ± 0.002 Å
b	12.552 ± 0.003 Å
c	17.328 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1891 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0333
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117853.cif
74979	2013-03-05	cif/ Adding structures of 4117853 via cif-deposit CGI script.	4117853.cif