Information card for entry 2022206

Structure parameters

• Chemical name: Ethyl 5-benzoyl-6-(4-methoxyphenyl)-6,7-dihydro-5<i>H</i>-[1,2,3]triazolo[5,1-<i>b</i>][1,3,4]thiadiazine-3-carboxylate
• Formula: C21 H20 N4 O4 S
• Calculated formula: C21 H20 N4 O4 S
• 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: 9.2791 ± 0.0005 Å
• b: 11.1445 ± 0.0008 Å
• c: 11.4872 ± 0.0007 Å
• α: 65.567 ± 0.007°
• β: 73.829 ± 0.005°
• γ: 73.034 ± 0.006°
• Cell volume: 1017.32 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes