Crystallography Open Database

Information card for entry 4132288

Preview

Coordinates	4132288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O2 S
Calculated formula	C24 H26 N2 O2 S
SMILES	S(=O)(=O)(N/N=C(/c1cc2ccccc2cc1)CC(=C(C)C)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	7.826 ± 0.001 Å
b	10.51 ± 0.002 Å
c	14.886 ± 0.004 Å
α	73.77 ± 0.019°
β	78.172 ± 0.015°
γ	69.098 ± 0.015°
Cell volume	1090.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
242285 (current)	2019-11-26	cif/ Adding structures of 4132288 via cif-deposit CGI script.	4132288.cif