Information card for entry 4033448

Structure parameters

• Formula: C14 H0.12 O2
• Calculated formula: C14 H22 O2
• SMILES: O[C@@H]1[C@H]2[C@]3([C@H](O)C=C[C@H]3C[C@H]2CC1(C)C)C.O[C@H]1[C@@H]2[C@@]3([C@@H](O)C=C[C@@H]3C[C@@H]2CC1(C)C)C
• Title of publication: Exploration of Ring Rearrangement Metathesis Reaction: A General and Flexible Approach for the Rapid Construction [5,n]-Fused Bicyclic Systems en Route to Linear Triquinanes.
• Authors of publication: Acharyya, Ranjan Kumar; Rej, Rohan Kalyan; Nanda, Samik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2087 - 2103
• a: 9.435 ± 0.005 Å
• b: 23.467 ± 0.011 Å
• c: 11.844 ± 0.005 Å
• α: 90°
• β: 95.89 ± 0.03°
• γ: 90°
• Cell volume: 2609 ± 2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.59 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: 0.5598
• Residual factor for significantly intense reflections: 0.1736
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.4532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No