Information card for entry 7150672

Structure parameters

• Formula: C18 H25 N O2
• Calculated formula: C18 H25 N O2
• SMILES: O1N2[C@]3([C@H](CCC3)CO)CCC[C@H]2C[C@@H]1c1ccccc1.O1N2[C@@]3([C@@H](CCC3)CO)CCC[C@@H]2C[C@H]1c1ccccc1
• 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: 7.0336 ± 0.0001 Å
• b: 20.633 ± 0.0003 Å
• c: 10.916 ± 0.0001 Å
• α: 90°
• β: 102.955 ± 0.001°
• γ: 90°
• Cell volume: 1543.85 ± 0.03 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No