Crystallography Open Database

Information card for entry 7249892

Preview

Coordinates	7249892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 S
Calculated formula	C17 H20 N2 S
Title of publication	Separation of isomers of chiral thiourea derivatives via spontaneous resolution and rationale of molecular recognition
Authors of publication	Dwivedi, Astha M.; Gonnade, Rajesh G.; Sahoo, Suban K.; Bedekar, Ashutosh V.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	9
Pages of publication	1240 - 1247
a	12.9267 ± 0.0011 Å
b	12.7298 ± 0.0011 Å
c	9.3576 ± 0.0008 Å
α	90°
β	90.901 ± 0.002°
γ	90°
Cell volume	1539.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0336
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
298216 (current)	2025-03-04	cif/ Updating files of 7249891, 7249892 Original log message: Adding full bibliography for 7249891--7249892.cif.	7249892.cif
297605	2025-02-06	cif/ Adding structures of 7249891, 7249892 via cif-deposit CGI script.	7249892.cif