Information card for entry 2009149

Structure parameters

• Common name: Carpaine hydrobromide
• Chemical name: Carpaine hydrobromide
• Formula: C28 H54 Br2 N2 O5
• Calculated formula: C28 H54 Br2 N2 O5
• SMILES: [Br-].[Br-].O=C1O[C@@H]2[C@@H]([NH2+][C@@H](CC2)CCCCCCCC(=O)O[C@@H]2[C@@H]([NH2+][C@@H](CC2)CCCCCCC1)C)C.O
• Title of publication: Conformational flexibility of carpaine and its hydrobromide derivative
• Authors of publication: V.Kabaleeswaran; S.S.Rajan; G.N.Krishnakumari; T.R.Govindachari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1935 - 1937
• a: 11.96 ± 0.001 Å
• b: 7.403 ± 0.001 Å
• c: 18.978 ± 0.001 Å
• α: 90 ± 0.01°
• β: 99.67 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1656.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No