Information card for entry 2020407

Structure parameters

• Chemical name: (10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium chloride
• Formula: C15 H15 Cl N2 O
• Calculated formula: C15 H15 Cl N2 O
• SMILES: [Cl-].O[C@@H](N1c2c(CCc3c1cccc3)cccc2)N
• 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: 5.4867 ± 0.0017 Å
• b: 9.8381 ± 0.0003 Å
• c: 50.3061 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2715.5 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes