Information card for entry 2022204

Structure parameters

• Chemical name: Ethyl 6,6-dimethyl-5-(4-methylbenzoyl)-6,7-dihydro-5<i>H</i>-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine-3-carboxylate
• Formula: C17 H20 N4 O3 S
• Calculated formula: C17 H20 N4 O3 S
• SMILES: S1C(C(Nn2nnc(c12)C(=O)OCC)(C)C)C(=O)c1ccc(cc1)C
• 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: 8.0154 ± 0.0003 Å
• b: 14.2211 ± 0.0011 Å
• c: 15.9349 ± 0.0007 Å
• α: 90°
• β: 102.337 ± 0.004°
• γ: 90°
• Cell volume: 1774.44 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes