Information card for entry 1519133

Structure parameters

• Formula: C14 H24 O4
• Calculated formula: C14 H24 O4
• SMILES: O1CC(=O)CCCCC(OC)CCCCCC1=O
• Title of publication: (8S)-8-methoxyoxacyclotetradecane-2,13-dione
• Authors of publication: McCullough, Kevin J.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1993
• Pages of publication: 1192
• a: 8.91 ± 0.006 Å
• b: 27.07 ± 0.03 Å
• c: 5.947 ± 0.007 Å
• α: 90°
• β: 101.01 ± 0.16°
• γ: 90°
• Cell volume: 1408 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.584
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No