Information card for entry 2020409

Structure parameters

• Chemical name: (10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium bromide monohydrate
• Formula: C15 H17 Br N2 O2
• Calculated formula: C15 H17 Br N2 O2
• SMILES: [Br-].OC(=[N+]1c2c(CCc3c1cccc3)cccc2)N.O
• Title of publication: Salt forms of the pharmaceutical amide dihydrocarbamazepine
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 155 - 160
• a: 5.4857 ± 0.0002 Å
• b: 24.5526 ± 0.0009 Å
• c: 10.9796 ± 0.0004 Å
• α: 90°
• β: 96.931 ± 0.003°
• γ: 90°
• Cell volume: 1468.02 ± 0.09 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: 0.0528
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes