Information card for entry 7152601

Structure parameters

• Formula: C28 H30 O
• Calculated formula: C28 H30 O
• SMILES: c1(c(c2ccccc2c(c1)C)C)[C@H](O[C@@H](c1c(c2ccccc2c(c1)C)C)C)C.c1(c(c2ccccc2c(c1)C)C)[C@@H](O[C@H](c1c(c2ccccc2c(c1)C)C)C)C
• Title of publication: Functionalized derivatives of 1,4-dimethylnaphthalene as precursors for biomedical applications: synthesis, structures, spectroscopy and photochemical activation in the presence of dioxygen.
• Authors of publication: Posavec, Damir; Zabel, Manfred; Bogner, Udo; Bernhardt, Günther; Knör, Günther
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 7062 - 7069
• a: 7.6851 ± 0.0003 Å
• b: 16.8705 ± 0.0005 Å
• c: 16.3611 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.24 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No