Information card for entry 2211557

Structure parameters

• Common name: 10,11-Dihydrocarbamazepine–acetic acid (1/1)
• Chemical name: 10,11-dihydro-5<i>H</i>- dibenz[<i>b</i>,<i>f</i>]azepine-5-carboxamide–ethanoic acid (1/1)
• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C(N1c2ccccc2CCc2ccccc12)N.OC(=O)C
• Title of publication: 10,11-Dihydrocarbamazepine–acetic acid (1/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Shankland, Norman; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5361 - o5362
• a: 5.3104 ± 0.0004 Å
• b: 15.4246 ± 0.0017 Å
• c: 18.732 ± 0.002 Å
• α: 90°
• β: 95.106 ± 0.007°
• γ: 90°
• Cell volume: 1528.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1386
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes