Information card for entry 1505501

Structure parameters

• Common name: Iodo-Compound
• Chemical name: Myrionine hydroiodide, compound 10
• Formula: C15 H27 I2 N2 O
• Calculated formula: C15 H27 I2 N2 O
• SMILES: [I-].[NH2+]1CCC[C@@H]2CCC[C@H]([C@H]12)CN1C(=O)CCCC1.I[I-]I.[NH2+]1CCC[C@@H]2CCC[C@H]([C@H]12)CN1C(=O)CCCC1
• Title of publication: Solution and crystal conformations of myrionine, a new 8beta-alkyl-cis-decahydroquinoline of Myrioneuron nutans.
• Authors of publication: Pham, Van Cuong; Jossang, Akino; Chiaroni, Angèle; Sévenet, Thierry; Nguyen, Van Hung; Bodo, Bernard
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3531 - 3534
• a: 19.778 ± 0.012 Å
• b: 8.141 ± 0.005 Å
• c: 12.696 ± 0.008 Å
• α: 90°
• β: 109 ± 0.03°
• γ: 90°
• Cell volume: 1933 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No