Information card for entry 2205759

Structure parameters

• Common name: methylfelbamate
• Chemical name: 2-Methyl-2-phenyl-1,3-propanediol dicarbamate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• SMILES: c1(ccccc1)C(COC(=O)N)(COC(=O)N)C
• Title of publication: Methylfelbamate
• Authors of publication: Hempel, Andrew; Camerman, Norman; Mastropaolo, Donald; Camerman, Arthur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1384 - o1386
• a: 9.984 ± 0.002 Å
• b: 12.04 ± 0.003 Å
• c: 14.36 ± 0.004 Å
• α: 96.74 ± 0.02°
• β: 95.82 ± 0.02°
• γ: 126.51 ± 0.03°
• Cell volume: 1345.8 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes