Information card for entry 2216458

Structure parameters

• Chemical name: 3-Hydroxy-3-methyl-4-(3-methylquinoxalin-2-yl)butan-2-one
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: OC(Cc1nc2ccccc2nc1C)(C)C(=O)C
• Title of publication: 3-Hydroxy-3-methyl-4-(3-methylquinoxalin-2-yl)butan-2-one
• Authors of publication: Aloui, Sana; Daoudi, Maria; Larbi, Najib Ben; Hadda, Taibi Ben; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4930 - o4930
• a: 5.3212 ± 0.0006 Å
• b: 7.3946 ± 0.0009 Å
• c: 16.327 ± 0.002 Å
• α: 80.487 ± 0.014°
• β: 81.612 ± 0.014°
• γ: 80.917 ± 0.014°
• Cell volume: 620.91 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes