Information card for entry 7245249

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• Title of publication: Conformational preferences in a series of α-hydroxy-ketone derivatives: Interplay of conformational energies and lattice cohesive energies
• Authors of publication: Insan, Sandeep; Sudheendranath, Athul; Venugoplan, Paloth; Kumar, Anil; Thomas, Sajesh P.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.3589 ± 0.0003 Å
• b: 10.1168 ± 0.0003 Å
• c: 21.3108 ± 0.0007 Å
• α: 90°
• β: 99.806 ± 0.003°
• γ: 90°
• Cell volume: 1775.83 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No