Information card for entry 1502102

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O1C([C@]23OC[C@@H]4[C@H]2[C@H]([C@@]3(C1=O)C)CCC4)(C)C.O1C([C@@]23OC[C@H]4[C@@H]2[C@@H]([C@]3(C1=O)C)CCC4)(C)C
• Title of publication: A photocycloaddition/fragmentation approach toward the 3,12-dioxatricyclo[8.2.1.0(6,13)]tridecane skeleton of terpenoid natural products.
• Authors of publication: Hehn, Jörg P; Herdtweck, Eberhardt; Bach, Thorsten
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1892 - 1895
• a: 9.3811 ± 0.0005 Å
• b: 9.7531 ± 0.0005 Å
• c: 13.3506 ± 0.0007 Å
• α: 90°
• β: 100.17 ± 0.002°
• γ: 90°
• Cell volume: 1202.32 ± 0.11 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No