Information card for entry 4036270

Structure parameters

• Formula: C9 H12 O2
• Calculated formula: C9 H12 O2
• SMILES: OC1(C(=O)C=C(C=C1C)C)C
• Title of publication: Competitive Pseudopericyclic [3,3]- and [3,5]-Sigmatropic Rearrangements of Trichloroacetimidates.
• Authors of publication: Sharma, Shikha; Rajale, Trideep; Unruh, Daniel K.; Birney, David M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11734 - 11743
• a: 11.1805 ± 0.001 Å
• b: 9.3123 ± 0.0008 Å
• c: 16.1492 ± 0.0014 Å
• α: 90°
• β: 100.881 ± 0.001°
• γ: 90°
• Cell volume: 1651.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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