Information card for entry 2239190

Structure parameters

• Common name: 6-Chloro-2-chloromethyl-4-phenylquinazoline 3-oxide
• Chemical name: 6-Chloro-2-chloromethyl-4-phenylquinazoline 3-oxide
• Formula: C15 H10 Cl2 N2 O
• Calculated formula: C15 H10 Cl2 N2 O
• SMILES: ClCc1n(=O)c(c2c(n1)ccc(Cl)c2)c1ccccc1
• Title of publication: 6-Chloro-2-chloromethyl-4-phenylquinazoline 3-oxide
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Yathirajan, Hemmige S.; Siddegowda, Maravanahalli S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o440 - o441
• a: 8.203 ± 0.0003 Å
• b: 14.3203 ± 0.0005 Å
• c: 11.8477 ± 0.0004 Å
• α: 90°
• β: 105.016 ± 0.004°
• γ: 90°
• Cell volume: 1344.22 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes