Information card for entry 2243946

Structure parameters

• Chemical name: 3-Methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide
• Formula: C16 H13 N3 O S
• Calculated formula: C16 H13 N3 O S
• SMILES: S=C(c1nc2c(c(=O)n1C)cccc2)Nc1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide
• Authors of publication: Pirnazarova, Nasiba; Yakubov, Ubaydullo; Allabergenova, Sevara; Tojiboev, Akmaljon; Turgunov, Kambarali; Elmuradov, Burkhon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• Pages of publication: 47 - 50
• a: 11.7685 ± 0.0003 Å
• b: 16.3641 ± 0.0003 Å
• c: 16.3798 ± 0.0003 Å
• α: 90°
• β: 110.646 ± 0.002°
• γ: 90°
• Cell volume: 2951.85 ± 0.11 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes