Information card for entry 7221753

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O(c1cc2c(cc1)cc(cc2)[C@@H](C(=O)OCC)C)C
• 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: 8.1459 ± 0.0009 Å
• b: 5.8321 ± 0.0006 Å
• c: 15.364 ± 0.0012 Å
• α: 90°
• β: 102.919 ± 0.005°
• γ: 90°
• Cell volume: 711.43 ± 0.12 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: 0.0845
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No