Crystallography Open Database

Information card for entry 2022203

2022202 << 2022203 >> 2022204

Preview

Coordinates	2022203.cif
Structure factors	2022203.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 5'-(4-methoxybenzoyl)-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	C20 H24 N4 O4 S
Calculated formula	C20 H24 N4 O4 S
SMILES	S1c2n(NC3(CCCCC3)C1C(=O)c1ccc(OC)cc1)nnc2C(=O)OCC
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	28.5394 ± 0.0014 Å
b	8.0288 ± 0.0003 Å
c	9.1435 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2095.12 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	2022203.cif 2022203.hkl