Information card for entry 4033802

Structure parameters

• Formula: C24 H34 O
• Calculated formula: C24 H34 O
• SMILES: O=C(c1ccc(cc1C(C)C)C(C)C)CC12CC3CC(CC(C1)C3)C2
• 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: 7.6784 ± 0.001 Å
• b: 20.557 ± 0.003 Å
• c: 24.693 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3897.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No