Information card for entry 2215212

Structure parameters

• Common name: 10,11-Dihydrocarbamazepine‒dimethyl sulfoxide (1/1)
• Chemical name: 10,11-dihydro-<i>5H</i>-dibenz[<i>b,f</i>]azepine-5-carboxamide‒dimethyl sulfoxide (1/1)
• Formula: C17 H20 N2 O2 S
• Calculated formula: C17 H20 N2 O2 S
• SMILES: NC(=O)N1c2ccccc2CCc2c1cccc2.CS(=O)C
• Title of publication: 10,11-Dihydrocarbamazepine‒dimethyl sulfoxide (1/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Shankland, Kenneth; Leech, Charlotte K.; Shankland, Norman; Fernandes, Philippe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3918 - o3919
• a: 10.2696 ± 0.0003 Å
• b: 6.8543 ± 0.0002 Å
• c: 23.3599 ± 0.0006 Å
• α: 90°
• β: 98.932 ± 0.002°
• γ: 90°
• Cell volume: 1624.38 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No