Information card for entry 2235614

Structure parameters

• Chemical name: 2-(2-{[4-Oxo-3-(2-phenylethyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}ethyl)-2,3- dihydro-1<i>H</i>-isoindole-1,3-dione
• Formula: C26 H21 N3 O3 S
• Calculated formula: C26 H21 N3 O3 S
• SMILES: S(c1nc2ccccc2c(=O)n1CCc1ccccc1)CCN1C(=O)c2ccccc2C1=O
• Title of publication: 2-(2-{[4-Oxo-3-(2-phenylethyl)-3,4-dihydroquinazolin-2-yl]sulfanyl}ethyl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Obaid, Abdulrahman M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2057 - o2058
• a: 8.7346 ± 0.0004 Å
• b: 9.4464 ± 0.0006 Å
• c: 13.7373 ± 0.0008 Å
• α: 94.258 ± 0.005°
• β: 103.505 ± 0.005°
• γ: 105.227 ± 0.005°
• Cell volume: 1052.28 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes