Crystallography Open Database

Information card for entry 7243414

Preview

Coordinates	7243414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N5 O2 S
Calculated formula	C14 H17 N5 O2 S
SMILES	S1\C(N[C@H]2N(C(=O)N([C@@H]12)C)C)=N/N=C/c1ccc(OC)cc1.S1\C(N[C@@H]2N(C(=O)N([C@H]12)C)C)=N/N=C/c1ccc(OC)cc1
Title of publication	Dimroth-type N/S-interchange of N-aminothioglycolurils in the synthesis of 2-hydrazonoimidazo[4,5-d]thiazolones
Authors of publication	Vinogradova, Ekaterina E.; Gazieva, Galina A.; Izmest'ev, Alexei N.; Karnoukhova, Valentina A.; Kravchenko, Angelina N.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	45
Pages of publication	28395 - 28400
a	16.2034 ± 0.0005 Å
b	9.9224 ± 0.0003 Å
c	10.1872 ± 0.0003 Å
α	90°
β	102.899 ± 0.002°
γ	90°
Cell volume	1596.53 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0577
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
268180 (current)	2021-08-24	cif/ Adding structures of 7243414, 7243415 via cif-deposit CGI script.	7243414.cif