Crystallography Open Database

Information card for entry 4132290

Preview

Coordinates	4132290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N2 O3 S
Calculated formula	C24 H24 N2 O3 S
SMILES	S(=O)(=O)(N1[C@@]([C@]2(OC2)C)(CC(=N1)c1cc2ccccc2cc1)C)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	11.6237 ± 0.0003 Å
b	13.4549 ± 0.0004 Å
c	13.8736 ± 0.0004 Å
α	90°
β	104.221 ± 0.001°
γ	90°
Cell volume	2103.28 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
242287 (current)	2019-11-26	cif/ Adding structures of 4132290 via cif-deposit CGI script.	4132290.cif