Information card for entry 2233773

Structure parameters

• Chemical name: 2-Methylxanthen-9-one
• Formula: C14 H10 O2
• Calculated formula: C14 H10 O2
• SMILES: c1c(ccc2Oc3ccccc3C(=O)c12)C
• Title of publication: 2-Methylxanthen-9-one
• Authors of publication: Vinutha, N.; Anthal, Sumati; Ranganatha, V. Lakshmi; Khanum, Shaukath Ara; Revannasiddaiah, D.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o872
• a: 8.2678 ± 0.0007 Å
• b: 8.5268 ± 0.0006 Å
• c: 8.5965 ± 0.0007 Å
• α: 92.65 ± 0.006°
• β: 116.592 ± 0.008°
• γ: 104.045 ± 0.007°
• Cell volume: 517.28 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes