Information card for entry 2102578

Structure parameters

• Common name: harmine hydrochloride
• Chemical name: 1-methyl-7-methoxy-beta-carboline hydrochloride hemihydrate
• Formula: C13 H14 Cl N2 O1.5
• Calculated formula: C13 H14 Cl N2 O1.5
• Title of publication: Structural features controlling the binding of β-carbolines to the benzodiazepine receptor
• Authors of publication: Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 481 - 489
• a: 16.9891 ± 0.0004 Å
• b: 12.5409 ± 0.0003 Å
• c: 13.7967 ± 0.0004 Å
• α: 90°
• β: 121.896 ± 0.0011°
• γ: 90°
• Cell volume: 2495.67 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No