Information card for entry 2234343

Structure parameters

• Chemical name: (1<i>S</i>,2<i>S</i>)-3-methyl-2-phenyl- 2,3-dihydrothiazolo[2,3-<i>b</i>]quinazolin-5-one
• Formula: C17 H14 N2 O S
• Calculated formula: C17 H14 N2 O S
• SMILES: S1c2n(c(=O)c3c(n2)cccc3)[C@H]([C@@H]1c1ccccc1)C
• Title of publication: Absolute configuration of (1<i>S</i>,2<i>S</i>)-3-methyl-2-phenyl-2,3-dihydrothiazolo[2,3-<i>b</i>]quinazolin-5-one
• Authors of publication: Ghorab, Mostafa. M.; Al-Said, Mansour. S.; Abdel-Kader, Maged. S.; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o927 - o928
• a: 8.4865 ± 0.0001 Å
• b: 10.0846 ± 0.0002 Å
• c: 16.829 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.28 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes