Crystallography Open Database

Information card for entry 7117947

Preview

Coordinates	7117947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Br N3 O3
Calculated formula	C30 H24 Br N3 O3
SMILES	Brc1ccc([C@H]2[C@H](N(=O)=O)[C@@H](N[C@@]32c2c(N(C3=O)Cc3ccccc3)cccc2)c2ccccc2)cc1
Title of publication	Catalytic asymmetric construction of spiro[pyrrolidine-2,3'-oxindole] scaffolds through chiral phosphoric acid-catalyzed 1,3-dipolar cycloaddition involving 3-amino oxindoles
Authors of publication	Guodong Zhu; Baomin Wang; Xiaoze Bao; Huanrui Zhang; Qian Wei; Jingping Qu
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15510
a	10.8543 ± 0.0002 Å
b	13.163 ± 0.0002 Å
c	17.7406 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2534.69 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0423
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117947.cif
169188	2015-10-20	cif/ Adding structures of 7117947 via cif-deposit CGI script.	7117947.cif