Crystallography Open Database

Information card for entry 4036499

Preview

Coordinates	4036499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N O3
Calculated formula	C13 H12 Br N O3
SMILES	Brc1cc2[C@@]3(OC(=O)C[C@H]3C)C(=O)N(c2cc1)C
Title of publication	Organocatalytic Asymmetric Michael/Cyclization Cascade Reactions of 3-Hydroxyoxindoles/3-Aminooxindoles with α,β-Unsaturated Acyl Phosphonates for the Construction of Spirocyclic Oxindole-γ-lactones/lactams.
Authors of publication	Chen, Lin; Wu, Zhi-Jun; Zhang, Ming-Liang; Yue, Deng-Feng; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12668 - 12675
a	9.5256 ± 0.0007 Å
b	9.8263 ± 0.001 Å
c	14.0527 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1315.35 ± 0.19 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.1078
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
234778 (current)	2019-11-23	cif/ Adding structures of 4036499 via cif-deposit CGI script.	4036499.cif