Crystallography Open Database

Information card for entry 4132287

Preview

Coordinates	4132287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N2 O3 S
Calculated formula	C30 H32 N2 O3 S
SMILES	S(=O)(=O)(N1N=C(c2ccccc2)C[C@@]21CC(=C)[C@@H](CC2)COCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1N=C(c2ccccc2)C[C@]21CC(=C)[C@H](CC2)COCc1ccccc1)c1ccc(cc1)C
Title of publication	Asymmetric Aza-Wacker-Type Cyclization of N-Ts Hydrazine-Tethered Tetrasubstituted Olefins: Synthesis of Pyrazolines Bearing One Quaternary or Two Vicinal Stereocenters.
Authors of publication	Kou, Xuezhen; Shao, Qihang; Ye, Chenghao; Yang, Guoqiang; Zhang, Wanbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7587 - 7597
a	23.4195 ± 0.0013 Å
b	6.1479 ± 0.0004 Å
c	21.5093 ± 0.0012 Å
α	90°
β	114.733 ± 0.003°
γ	90°
Cell volume	2812.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0571
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242284 (current)	2019-11-26	cif/ Adding structures of 4132287 via cif-deposit CGI script.	4132287.cif