Information card for entry 7248131

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• 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: 16.589 ± 0.002 Å
• b: 8.8658 ± 0.0011 Å
• c: 8.1243 ± 0.0011 Å
• α: 90°
• β: 103.606 ± 0.004°
• γ: 90°
• Cell volume: 1161.3 ± 0.3 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No