Information card for entry 7152602

Structure parameters

• Formula: C14 H16 O
• Calculated formula: C14 H16 O
• SMILES: OC(C)c1cc(c2ccccc2c1C)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: 8.1442 ± 0.0003 Å
• b: 4.8533 ± 0.0002 Å
• c: 27.81 ± 0.0011 Å
• α: 90°
• β: 94.01 ± 0.004°
• γ: 90°
• Cell volume: 1096.53 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No