Information card for entry 2022200

Structure parameters

• Chemical name: Ethyl 5'-(4-methylbenzoyl)-5'<i>H</i>,7'<i>H</i>-spiro[cyclopentane-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: S1C(C2(Nn3c1c(nn3)C(=O)OCC)CCCC2)C(=O)c1ccc(C)cc1
• 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: 9.1209 ± 0.0017 Å
• b: 9.6732 ± 0.0019 Å
• c: 11.958 ± 0.002 Å
• α: 104.763 ± 0.017°
• β: 100.147 ± 0.015°
• γ: 103.858 ± 0.017°
• Cell volume: 958.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes