Information card for entry 4501051

Structure parameters

• Common name: Metaxalone
• Chemical name: 5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O1C(COc2cc(C)cc(c2)C)CNC1=O
• Title of publication: Conformational Polymorphs of a Muscle Relaxant, Metaxalone
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4101
• a: 5.5559 ± 0.0011 Å
• b: 10.321 ± 0.002 Å
• c: 19.819 ± 0.004 Å
• α: 82.82 ± 0.03°
• β: 88.63 ± 0.03°
• γ: 82.49 ± 0.03°
• Cell volume: 1117.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No