Information card for entry 4026903

Structure parameters

• Formula: C18 H30 O3
• Calculated formula: C18 H30 O3
• SMILES: O1[C@]2(CCC)C[C@@H]3O[C@@]3(CC[C@H]3O[C@@]3(C[C@]12CCC)C)C.O1[C@@]2(CCC)C[C@H]3O[C@]3(CC[C@@H]3O[C@]3(C[C@@]12CCC)C)C
• Title of publication: An Approach to Mimicking the Sesquiterpene Cyclase Phase by Nickel-Promoted Diene/Alkyne Cooligomerization
• Authors of publication: Dane Holte; Daniel C. G. Götz; Phil S. Baran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 825 - 842
• a: 12.6177 ± 0.0007 Å
• b: 14.0998 ± 0.0008 Å
• c: 20.0716 ± 0.001 Å
• α: 85.747 ± 0.003°
• β: 89.306 ± 0.003°
• γ: 69.962 ± 0.003°
• Cell volume: 3345.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No