Crystallography Open Database

Information card for entry 7156201

Preview

Coordinates	7156201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O3 S2
Calculated formula	C19 H21 N O3 S2
Title of publication	Mechanistic studies of 1,3-dipolar cycloadditions of bicyclic thioisomünchnones with alkenes. A computational rationale focused on donor-acceptor interactions.
Authors of publication	García de la Concepción, Juan; Ávalos, Martín; Cintas, Pedro; Jiménez, José L; Light, Mark E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	18
Pages of publication	3438 - 3452
a	9.13571 ± 0.00013 Å
b	13.38135 ± 0.00018 Å
c	30.0335 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3671.54 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0323
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
230827 (current)	2019-11-17	cif/ Updating files of 7156195, 7156196, 7156197, 7156198, 7156199, 7156200, 7156201, 7156202, 7156203 Original log message: Adding full bibliography for 7156195--7156203.cif.	7156201.cif
207315	2018-04-12	cif/ Adding structures of 7156195, 7156196, 7156197, 7156198, 7156199, 7156200, 7156201, 7156202, 7156203 via cif-deposit CGI script.	7156201.cif