Information card for entry 2009148

Structure parameters

• Common name: Carpaine
• Chemical name: Carpaine
• Formula: C28 H50 N2 O4
• Calculated formula: C28 H50 N2 O4
• SMILES: O=C1CCCCCCC[C@H]2CC[C@H]([C@H](N2)C)OC(=O)CCCCCCC[C@H]2CC[C@@H](O1)[C@@H](C)N2
• 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: 18.864 ± 0.008 Å
• b: 14.476 ± 0.004 Å
• c: 5.473 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.438
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No