Information card for entry 7150670

Structure parameters

• Formula: C17 H28 Cl N O3
• Calculated formula: C17 H28 Cl N O3
• SMILES: OC[C@@H]1[C@]2([NH+]3CC(=CC[C@H]3CCC2)C(=O)OCC)CCC1.[Cl-].OC[C@H]1[C@@]2([NH+]3CC(=CC[C@@H]3CCC2)C(=O)OCC)CCC1.[Cl-]
• 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: 8.3424 ± 0.0001 Å
• b: 9.2501 ± 0.0001 Å
• c: 11.6434 ± 0.0002 Å
• α: 98.854 ± 0.001°
• β: 97.19 ± 0.001°
• γ: 94.937 ± 0.001°
• Cell volume: 875.71 ± 0.02 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No