Information card for entry 4034040

Structure parameters

• Formula: C18 H28 O
• Calculated formula: C18 H28 O
• SMILES: O1[C@H]2[C@H](CCCC2)C2=CCCC[C@H]2C21CCCCC2.O1[C@@H]2[C@@H](CCCC2)C2=CCCC[C@@H]2C21CCCCC2
• Title of publication: Synthesis and Photodimerization of 2- and 2,3-Disubstituted Anthracenes: Influence of Steric Interactions and London Dispersion on Diastereoselectivity.
• Authors of publication: Geiger, Thomas; Haupt, Anne; Maichle-Mössmer, Cäcilia; Schrenk, Claudio; Schnepf, Andreas; Bettinger, Holger F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10120 - 10135
• a: 8.4055 ± 0.0009 Å
• b: 9.6574 ± 0.001 Å
• c: 10.6928 ± 0.0011 Å
• α: 67.685 ± 0.003°
• β: 70.571 ± 0.003°
• γ: 66.514 ± 0.003°
• Cell volume: 719.45 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No