Crystallography Open Database

Information card for entry 1542961

Preview

Coordinates	1542961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O2 S
Calculated formula	C26 H24 N2 O2 S
SMILES	S(=O)(=O)(N1[C@H](c2[nH]c3c(c2[C@H](C1)C=C)cccc3)c1ccccc1)c1ccc(cc1)C
Title of publication	Highly efficient synthesis and stereoselective migration reactions of chiral five-membered aza-spiroindolenines: scope and mechanistic understanding
Authors of publication	Wu, Qing-Feng; Zheng, Chao; Zhuo, Chun-Xiang; You, Shu-Li
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4453
a	11.8055 ± 0.0008 Å
b	13.0054 ± 0.0009 Å
c	14.4044 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2211.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0446
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185123 (current)	2016-08-07	cif/ Updating files of 1542957, 1542958, 1542959, 1542960, 1542961, 1542962 Original log message: Adding full bibliography for 1542957--1542962.cif.	1542961.cif
180597	2016-03-30	cif/ Adding structures of 1542957, 1542958, 1542959, 1542960, 1542961, 1542962 via cif-deposit CGI script.	1542961.cif