Information card for entry 7245250

Structure parameters

• Formula: C21 H18 O3
• Calculated formula: C21 H18 O3
• 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: 12.1162 ± 0.0006 Å
• b: 8.665 ± 0.0005 Å
• c: 15.2466 ± 0.0008 Å
• α: 90°
• β: 94.663 ± 0.004°
• γ: 90°
• Cell volume: 1595.39 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0653
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No