Information card for entry 4034048

Structure parameters

• Formula: C44 H52
• Calculated formula: C44 H52
• SMILES: [C@H]12c3ccc(cc3[C@H](c3ccc(cc13)C(C)(C)C)[C@H]1c3c([C@@H]2c2c1cc(cc2)C(C)(C)C)cc(cc3)C(C)(C)C)C(C)(C)C
• 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: 18.9017 ± 0.0016 Å
• b: 26.689 ± 0.003 Å
• c: 6.9776 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3520 ± 0.6 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 2
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No