Crystallography Open Database

Information card for entry 7160136

Preview

Coordinates	7160136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl3 N2 O2 S
Calculated formula	C20 H19 Cl3 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	11.028 ± 0.0014 Å
b	18.344 ± 0.002 Å
c	11.1908 ± 0.0013 Å
α	90°
β	108.215 ± 0.004°
γ	90°
Cell volume	2150.4 ± 0.4 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
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	0.1044
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
296682 (current)	2024-12-06	cif/ Updating files of 7160135, 7160136, 7160137, 7160138 Original log message: Adding full bibliography for 7160135--7160138.cif.	7160136.cif
294668	2024-09-07	cif/ Adding structures of 7160135, 7160136, 7160137, 7160138 via cif-deposit CGI script.	7160136.cif