Information card for entry 4501052

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: O(c1cc(cc(c1)C)C)CC1OC(=O)NC1
• 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: 10.101 ± 0.002 Å
• b: 15.505 ± 0.003 Å
• c: 7.1101 ± 0.0014 Å
• α: 90°
• β: 91.23 ± 0.03°
• γ: 90°
• Cell volume: 1113.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No