Crystallography Open Database

Information card for entry 1542962

Preview

Coordinates	1542962.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)(N1C[C@@H](C=C)c2c3ccccc3[nH]c2[C@@H]1c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](C=C)c2c3ccccc3[nH]c2[C@H]1c1ccccc1)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	12.3031 ± 0.0016 Å
b	10.1584 ± 0.0013 Å
c	17.27 ± 0.002 Å
α	90°
β	95.303 ± 0.002°
γ	90°
Cell volume	2149.2 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	1542962.cif
180597	2016-03-30	cif/ Adding structures of 1542957, 1542958, 1542959, 1542960, 1542961, 1542962 via cif-deposit CGI script.	1542962.cif