Information card for entry 7102199

Structure parameters

• Formula: C16 H24 O2
• Calculated formula: C16 H24 O2
• SMILES: O=C1[C@H]2[C@H](C=C3CCCC[C@H]3[C@H]1OC)CCCC2
• Title of publication: Rapid synthesis of medium-ring fused polycarbocyclic systems by rearrangement of carbenoid-derived oxonium ylides.
• Authors of publication: Clark, J Stephen; Guérot, Carine; Wilson, Claire; Blake, Alexander J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4134 - 4136
• a: 5.2434 ± 0.0005 Å
• b: 9.32 ± 0.0009 Å
• c: 28.332 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No