Crystallography Open Database

Information card for entry 7116405

Preview

Coordinates	7116405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Br N3 O3
Calculated formula	C21 H19 Br N3 O3
SMILES	Brc1ccc([C@@H](CN(=O)=O)[C@]2(c3c(cccc3)N(C2=O)C)n2cccc2)cc1
Title of publication	3-Pyrrolyl-oxindoles as efficient nucleophiles for organocatalytic asymmetric synthesis of structurally diverse 3,3'-disubstituted oxindole derivatives
Authors of publication	Bao-Dong Cui; Yong You; Jian-Qiang Zhao; Jian Zuo; Zhi-Jun Wu; Xiao-Ying Xu; Xiao-Mei Zhang; Wei-Cheng Yuan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	757
a	19.7543 ± 0.0007 Å
b	6.8067 ± 0.0003 Å
c	15.8605 ± 0.0004 Å
α	90°
β	98.736 ± 0.004°
γ	90°
Cell volume	2107.89 ± 0.13 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	0.106
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
180278 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/64.	7116405.cif
129640	2015-01-14	cif/ Adding structures of 7116405 via cif-deposit CGI script.	7116405.cif