Information card for entry 2211206

Structure parameters

• Common name: Chlorohydroxydimethyldihydroquinazolinone
• Chemical name: 5-Chloro-3-hydroxy-2,2-dimethylquinazolin-4(1H)-one
• Formula: C10 H11 Cl N2 O2
• Calculated formula: C10 H11 Cl N2 O2
• SMILES: c1(cccc2c1C(=O)N(C(C)(C)N2)O)Cl
• Title of publication: 5-Chloro-3-hydroxy-2,2-dimethyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one: supramolecular aggregation through a two-dimensional network of N—H···O and O—H···O interactions
• Authors of publication: Nagarajan Vembu; Elinor C. Spencer; Jean Lee; John G. Kelly; Kevin B. Nolan; Marc Devocelle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5003 - o5005
• a: 9.707 ± 0.0005 Å
• b: 12.7121 ± 0.0007 Å
• c: 16.4203 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.21 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes