Information card for entry 2022203

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 ų
• 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 Fobs: Yes