Crystallography Open Database

Information card for entry 7241230

Preview

Coordinates	7241230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O6 S
Calculated formula	C22 H21 N O6 S
SMILES	S1(=O)(=O)c2c([C@@]3(O)[C@@H]1C(=C\C(=O)OCC)/N(C3=O)Cc1ccccc1)cc(cc2)C.S1(=O)(=O)c2c([C@]3(O)[C@H]1C(=C\C(=O)OCC)/N(C3=O)Cc1ccccc1)cc(cc2)C
Title of publication	Construction of benzothiophene fused pyrrolidone in water via a catalyst-free process and a mechanism study
Authors of publication	Shen, Jinhui; Yu, Aimin; Zhang, Lei; Meng, Xiangtai
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	20
Pages of publication	6798 - 6803
a	9.5153 ± 0.001 Å
b	17.8775 ± 0.0017 Å
c	24.2427 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4123.9 ± 0.7 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
258878 (current)	2020-11-06	cif/ Updating files of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 Original log message: Adding full bibliography for 7241227--7241236.cif.	7241230.cif
256378	2020-09-12	cif/ Adding structures of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 via cif-deposit CGI script.	7241230.cif