Crystallography Open Database

Information card for entry 1553855

Preview

Coordinates	1553855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N O4 S
Calculated formula	C18 H16 Cl N O4 S
SMILES	S1(=O)(=O)c2c(cccc2)[C@H]2[C@@H]1[C@@H](N[C@@H]2C(=O)OC)c1ccc(Cl)cc1
Title of publication	Enantioselective construction of tricyclic pyrrolidine-fused benzo[b]thiophene 1,1-dioxide derivatives via copper(i)-catalyzed asymmetric 1,3-dipolar cycloaddition
Authors of publication	Deng, Hua; He, Fu-Sheng; Li, Cong-Shan; Yang, Wu-Lin; Deng, Wei-Ping
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2343
a	5.1621 ± 0.0006 Å
b	16.3247 ± 0.0018 Å
c	20.251 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1706.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0476
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
236098 (current)	2019-11-24	cif/ Adding structures of 1553855 via cif-deposit CGI script.	1553855.cif