Information card for entry 2238214

Structure parameters

• Chemical name: Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoate
• Formula: C18 H15 N3 O5 S
• Calculated formula: C18 H15 N3 O5 S
• Title of publication: Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoate
• Authors of publication: Al-Suwaidan, Ibrahim A.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1111
• a: 4.9146 ± 0.0003 Å
• b: 26.5065 ± 0.0018 Å
• c: 14.09 ± 0.0009 Å
• α: 90°
• β: 94.645 ± 0.004°
• γ: 90°
• Cell volume: 1829.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes