Information card for entry 7150671

Structure parameters

• Formula: C10 H17 N O2
• Calculated formula: C10 H17 N O2
• SMILES: O1C[C@H]2CCC[C@]32N(O)[C@@H]1CCC3.O1C[C@@H]2CCC[C@@]32N(O)[C@H]1CCC3
• Title of publication: A concise approach to the core structures of pinnaic acid and halichlorine
• Authors of publication: Yang, Sung-Hyun; Clark, G. R.; Caprio, Vittorio
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 2981 - 2990
• a: 8.551 ± 0.0002 Å
• b: 10.7255 ± 0.0002 Å
• c: 10.3379 ± 0.0002 Å
• α: 90°
• β: 96.33 ± 0.002°
• γ: 90°
• Cell volume: 942.35 ± 0.03 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No