Information card for entry 7150810

Structure parameters

• Common name: in paper 5e
• Formula: C29 H24 O
• Calculated formula: C29 H24 O
• SMILES: C1(CC(C(=O)c2ccc(cc2)C)c2c1cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Dichotomies in microwave-assisted propargyl-isomerization‒Claisen domino sequences dependent on base strengths
• Authors of publication: D'Souza, Daniel M.; Liao, Wei-Wei; Rominger, Frank; Müller, Thomas J. J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 532 - 539
• a: 8.519 ± 0.0002 Å
• b: 12.585 ± 0.0003 Å
• c: 10.241 ± 0.0001 Å
• α: 73.057 ± 0.0011°
• β: 86.768 ± 0.0012°
• γ: 98.877 ± 0.0009°
• Cell volume: 1031.73 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No