Crystallography Open Database

Information card for entry 2022202

2022201 << 2022202 >> 2022203

Preview

Coordinates	2022202.cif
Structure factors	2022202.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 5'-benzoyl-5'<i>H</i>,7'<i>H</i>-spiro[cyclohexane-1,6'-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine]-3'-carboxylate
Formula	C19 H22 N4 O3 S
Calculated formula	C19 H22 N4 O3 S
SMILES	S1[C@@H](C(=O)c2ccccc2)C2(Nn3nnc(C(=O)OCC)c13)CCCCC2
Title of publication	The different modes of chiral [1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity
Authors of publication	Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	8
a	5.8289 ± 0.0006 Å
b	18.094 ± 0.0018 Å
c	9.0173 ± 0.0008 Å
α	90°
β	95.799 ± 0.008°
γ	90°
Cell volume	946.17 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
254538 (current)	2020-07-24	cif/ hkl/ Adding structures of 2022200, 2022201, 2022202, 2022203, 2022204, 2022205, 2022206 via cif-deposit CGI script.	2022202.cif 2022202.hkl