Information card for entry 2006625

Structure parameters

• Common name: Aloperine dihydrochloride monohydrate
• Chemical name: (6R,7R,9R,11S)‒16,17-Didehydro‒9‒de‒2‒piperidinylormosanine dihydrochloride monohydrate
• Formula: C15 H28 Cl2 N2 O
• Calculated formula: C15 H28 Cl2 N2 O
• SMILES: [NH+]12CCCC[C@@H]1[C@@H]1C[C@H](C2)[C@@H]2[NH2+]CCCC2=C1.[Cl-].[Cl-].O
• Title of publication: Relative and Absolute Configuration of Aloperine
• Authors of publication: Brosius, Arthur D.; Ziller, Joseph W.; Zhang, Qiming
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1510 - 1512
• a: 9.6442 ± 0.0012 Å
• b: 11.2487 ± 0.0012 Å
• c: 15.097 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637.8 ± 0.3 ų
• Cell temperature: 158 K
• Ambient diffraction temperature: 158 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: 0.0371
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.0693
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No