Information card for entry 2201777

Structure parameters

• Chemical name: R-(-)-5,6,9,10-tetrahydro-10- [(2-methyl-1H-imidazol-1-yl)-methyl]-4H-pyrido[3,2,1-jk]-carbazol-11(8H)-one monohydrochloride monohydrate
• Formula: C20 H24 Cl N3 O2
• Calculated formula: C20 H24 Cl N3 O2
• Title of publication: Cilansetron hydrochloride monohydrate, modification B (orthorhombic)
• Authors of publication: Jones, Peter G.; Möller, Hedwig; Finner, Emil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o41 - o43
• a: 7.396 ± 0.002 Å
• b: 16.46 ± 0.003 Å
• c: 30.263 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3684.2 ± 1.4 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: 0.0815
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes