Crystallography Open Database

Information card for entry 7160135

Preview

Coordinates	7160135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N2 O2 S
Calculated formula	C16 H20 N2 O2 S
Title of publication	Substrate-dependent regiodivergence in [3 + 2] annulation reactions of 2-(phenacylethylidene)cyclobutanones with thioureas.
Authors of publication	Barranco, Stefano; Pagnanini, Alessio; Cuccu, Federico; Caboni, Pierluigi; Guillot, Régis; Aitken, David J.; Frongia, Angelo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	39
Pages of publication	8048 - 8053
a	11.5953 ± 0.0002 Å
b	11.3 ± 0.0002 Å
c	24.7099 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3237.66 ± 0.1 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0377
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296682 (current)	2024-12-06	cif/ Updating files of 7160135, 7160136, 7160137, 7160138 Original log message: Adding full bibliography for 7160135--7160138.cif.	7160135.cif
294668	2024-09-07	cif/ Adding structures of 7160135, 7160136, 7160137, 7160138 via cif-deposit CGI script.	7160135.cif