Information card for entry 2013085

Structure parameters

• Common name: (-)-Sparteinium monoperchlorate
• Chemical name: (6R,7S,9S,11S)-Sparteinium monoperchlorate
• Formula: C15 H27 Cl N2 O4
• Calculated formula: C15 H27 Cl N2 O4
• SMILES: [NH+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2N(CCCC2)C1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Redetermination of (6<i>R</i>,7<i>S</i>,9<i>S</i>,11<i>S</i>)-(‒)-sparteinium monoperchlorate
• Authors of publication: Lee, Yong-Min; Shim, Yoon-Bo; Lee, Seung Jae; Kang, Sung Kwon; Choi, Sung-Nak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o733 - o734
• a: 8.029 ± 0.002 Å
• b: 13.4196 ± 0.0016 Å
• c: 15.3094 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1649.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes