Information card for entry 7221751

Structure parameters

• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: C(=O)([C@@H](C)c1ccc2cc(ccc2c1)OC)O
• Title of publication: Multi odd–even effects on cell parameters, melting points, and optical properties of chiral crystal solids based on S-naproxen
• Authors of publication: Tang, Gui-Mei; Wang, Jin-Hua; Zhao, Chao; Wang, Yong-Tao; Cui, Yue-Zhi; Cheng, Fei-Yue; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 7258
• a: 7.8759 ± 0.0001 Å
• b: 5.7834 ± 0.0001 Å
• c: 13.323 ± 0.0002 Å
• α: 90°
• β: 93.877 ± 0.001°
• γ: 90°
• Cell volume: 605.467 ± 0.016 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No