Crystallography Open Database

Information card for entry 4031027

Preview

Coordinates	4031027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br N2 O
Calculated formula	C22 H17 Br N2 O
SMILES	Brc1ccc2N(C)C(=O)[C@]3(n4cccc4C=C[C@H]3c3ccccc3)c2c1
Title of publication	Organocatalytic Asymmetric Michael/Friedel-Crafts Cascade Reaction of 3-Pyrrolyl-oxindoles and α,β-Unsaturated Aldehydes for the Construction of Chiral Spiro[5,6-dihydropyrido[1,2-a]pyrrole-3,3'-oxindoles].
Authors of publication	You, Yong; Cui, Bao-Dong; Zhou, Ming-Qiang; Zuo, Jian; Zhao, Jian-Qiang; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5951 - 5957
a	19.9653 ± 0.0005 Å
b	11.0573 ± 0.0005 Å
c	19.3517 ± 0.0006 Å
α	90°
β	111.054 ± 0.003°
γ	90°
Cell volume	3986.9 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154707 (current)	2015-09-06	cif/ Updating files of 4031027 Original log message: Adding full bibliography for 4031027.cif.	4031027.cif
137389	2015-05-27	cif/ Adding structures of 4031027 via cif-deposit CGI script.	4031027.cif