Crystallography Open Database

Information card for entry 1553556

Preview

Coordinates	1553556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl N2 O8 S
Calculated formula	C29 H25 Cl N2 O8 S
SMILES	Clc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@H]([C@@H](N3C(=O)c4c(C3=O)cccc4)[C@@H]2C(=O)OC)C(=O)OC)cc1
Title of publication	The facile and stereoselective synthesis of pyrrolidine β-amino acids via copper(i)-catalyzed asymmetric 1,3-dipolar cycloaddition
Authors of publication	He, Fu-Sheng; Li, Cong-Shan; Deng, Hua; Zheng, Xing; Yang, Zhong-Tao; Deng, Wei-Ping
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	52
a	11.4186 ± 0.0019 Å
b	9.7011 ± 0.0017 Å
c	13.152 ± 0.002 Å
α	90°
β	92.473 ± 0.004°
γ	90°
Cell volume	1455.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1
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
235129 (current)	2019-11-23	cif/ Adding structures of 1553556 via cif-deposit CGI script.	1553556.cif