Crystallography Open Database

Information card for entry 7243415

Preview

Coordinates	7243415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N5 O S
Calculated formula	C13 H15 N5 O S
SMILES	S1\C(N[C@H]2N(C(=O)N([C@@H]12)C)C)=N/N=C/c1ccccc1.S1\C(N[C@@H]2N(C(=O)N([C@H]12)C)C)=N/N=C/c1ccccc1
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	9.7481 ± 0.0005 Å
b	9.6628 ± 0.0004 Å
c	30.3545 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2859.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0723
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7243415.cif