Crystallography Open Database

Information card for entry 7157253

Preview

Coordinates	7157253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N3 O2 S2
Calculated formula	C23 H21 N3 O2 S2
Title of publication	Switching of regioselectivity in base-mediated diastereoselective annulation of 2,3-epoxy tosylates and their N-tosylaziridine analogs with 2-mercaptobenzimidazole.
Authors of publication	Das, Arup Jyoti; Borgohain, Hemi; Sarma, Bipul; Das, Sajal Kumar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	3
Pages of publication	441 - 449
a	12.881 ± 0.003 Å
b	19.724 ± 0.004 Å
c	9.3055 ± 0.0019 Å
α	90°
β	101.12 ± 0.03°
γ	90°
Cell volume	2319.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1951
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247825 (current)	2020-02-04	cif/ Updating files of 7157250, 7157251, 7157252, 7157253 Original log message: Adding full bibliography for 7157250--7157253.cif.	7157253.cif
245041	2019-12-13	cif/ Adding structures of 7157250, 7157251, 7157252, 7157253 via cif-deposit CGI script.	7157253.cif