Information card for entry 4024310

Structure parameters

• Common name: compound 1a
• Chemical name: Syn-1,8-bis(2-methylnaphtyl)anthraquinone
• Formula: C36 H24 O2
• Calculated formula: C36 H24 O2
• SMILES: c1(cccc2C(=O)c3cccc(c3C(=O)c12)c1c(ccc2ccccc12)C)c1c(ccc2ccccc12)C
• Title of publication: Structure, Stereodynamics and Absolute Configuration of the Atropisomers of Hindered Arylanthraquinones
• Authors of publication: Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1345 - 1348
• a: 14.2858 ± 0.0016 Å
• b: 9.2432 ± 0.0011 Å
• c: 19.143 ± 0.002 Å
• α: 90°
• β: 92.451 ± 0.002°
• γ: 90°
• Cell volume: 2525.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.567
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No