Information card for entry 8101687

Structure parameters

• Chemical name: sesquiterpene spartidienedione
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C1C=C(CC[C@H]1[C@@H](CC(=O)C=C(C)C)C)C
• Title of publication: Crystal structure of sesquiterpene spartidienedione, C~15~H~22~O~2~
• Authors of publication: D. Ruiz; P. Rivera; I. Brito; M. Rodríguez; V. Manríquez
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 87 - 88
• a: 18.623 ± 0.004 Å
• b: 9.702 ± 0.0019 Å
• c: 7.77 ± 0.0016 Å
• α: 90°
• β: 98.19 ± 0.03°
• γ: 90°
• Cell volume: 1389.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No