Information card for entry 4033803

Structure parameters

• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• SMILES: O=C(CC12CC3CC(CC(C1)C3)C2)c1c(cc(OC)cc1C)C
• Title of publication: Mechanistic Studies of Adamantylacetophenones with Competing Reaction Pathways in Solution and in the Crystalline Solid State.
• Authors of publication: Hipwell, Vince M.; Garcia-Garibay, Miguel A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11103 - 11113
• a: 6.873 ± 0.003 Å
• b: 10.713 ± 0.004 Å
• c: 12.301 ± 0.005 Å
• α: 77.259 ± 0.006°
• β: 74.195 ± 0.005°
• γ: 87.039 ± 0.006°
• Cell volume: 850 ± 0.6 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: 0.0458
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No