Information card for entry 2010888

Structure parameters

• Formula: C25 H21 N3 O2 S
• Calculated formula: C25 H21 N3 O2 S
• SMILES: s1c(N2C(Nc3ccccc3C2=O)c2c(O)cccc2)nc(c1)c1cc(c(cc1)C)C
• Title of publication: 3-[4-(3,4-Dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• Authors of publication: Jain, Subhash C.; Bharadvaja, Aparna; Kumar, Rohtash; Agarwal, Deepti; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 592 - 593
• a: 8.9439 ± 0.0009 Å
• b: 11.5231 ± 0.0012 Å
• c: 12.0135 ± 0.0012 Å
• α: 63.663 ± 0.003°
• β: 68.248 ± 0.003°
• γ: 75.966 ± 0.003°
• Cell volume: 1026.06 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes