Information card for entry 7221755

Structure parameters

• Formula: C18 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: O(c1ccc2c(c1)ccc(c2)[C@H](C)C(=O)OCCCC)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: 8.067 ± 0.002 Å
• b: 5.7361 ± 0.0015 Å
• c: 17.495 ± 0.005 Å
• α: 90°
• β: 100.528 ± 0.004°
• γ: 90°
• Cell volume: 795.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No