Information card for entry 8104710

Structure parameters

• Formula: C20 H19 N5 O2 S
• Calculated formula: C20 H19 N5 O2 S
• SMILES: c12NC(=C(C(=O)OCC)C(c3ccc(cc3)Sc3ccccc3)n1nnn2)C
• Title of publication: The crystal structure of ethyl 5-methyl-7-(4-(phenylthio)phenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C20H19N5O2S
• Authors of publication: Wang, Wenxiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 781 - 783
• a: 18.861 ± 0.004 Å
• b: 12 ± 0.002 Å
• c: 17.787 ± 0.004 Å
• α: 90°
• β: 105.15 ± 0.03°
• γ: 90°
• Cell volume: 3885.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.134
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No