Crystallography Open Database

Information card for entry 7160137

Preview

Coordinates	7160137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O2 S
Calculated formula	C19 H18 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	14.3538 ± 0.0002 Å
b	29.2862 ± 0.0004 Å
c	7.7791 ± 0.0001 Å
α	90°
β	94.168 ± 0.001°
γ	90°
Cell volume	3261.44 ± 0.08 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0863
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7160137.cif
294668	2024-09-07	cif/ Adding structures of 7160135, 7160136, 7160137, 7160138 via cif-deposit CGI script.	7160137.cif