Information card for entry 7248132

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: OC[C@@H](O)COc1ccc(cc1)C(C)C
• Title of publication: Solubility- and melting-based approaches to evaluate the inner-crystal enantiophobia and enantiophilia undergoing a structural change within a homologous series, exemplified by chiral glycerol ethers
• Authors of publication: Zakharychev, Dmitry V.; Fayzullin, Robert R.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1571 - 1582
• a: 4.8347 ± 0.0001 Å
• b: 20.8619 ± 0.0005 Å
• c: 22.8684 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2306.53 ± 0.09 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No