Information card for entry 2022205

Structure parameters

• Chemical name: Ethyl 6-methyl-5-(4-methylbenzoyl)-6-phenyl-6,7-dihydro-5<i>H</i>-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine-3-carboxylate
• Formula: C22 H22 N4 O3 S
• Calculated formula: C22 H22 N4 O3 S
• SMILES: S1c2n(N[C@@]([C@@H]1C(=O)c1ccc(cc1)C)(C)c1ccccc1)nnc2C(=O)OCC.S1c2n(N[C@]([C@H]1C(=O)c1ccc(cc1)C)(C)c1ccccc1)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: 25.4485 ± 0.0008 Å
• b: 8.9445 ± 0.0003 Å
• c: 19.0694 ± 0.0007 Å
• α: 90°
• β: 110.315 ± 0.004°
• γ: 90°
• Cell volume: 4070.7 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes