Crystallography Open Database

Information card for entry 1553873

Preview

Coordinates	1553873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H23 N O4 S
Calculated formula	C13 H23 N O4 S
SMILES	S([C@]1(CN[C@](C1)(C)C(=O)OC)C(=O)OC)C(C)(C)C
Title of publication	Catalytic asymmetric synthesis of pyrrolidine derivatives bearing heteroatom-substituted quaternary stereocenters
Authors of publication	Wang, Zhi-Peng; Wu, Qi; Jiang, Jia; Li, Zi-Rui; Peng, Xiao-Jiao; Shao, Pan-Lin; He, Yun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	1
Pages of publication	36
a	6.1598 ± 0.0003 Å
b	8.133 ± 0.0004 Å
c	31.1006 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1558.07 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0588
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
236111 (current)	2019-11-24	cif/ Adding structures of 1553873, 1553874 via cif-deposit CGI script.	1553873.cif