Information card for entry 7245246

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: 6.0013 ± 0.0002 Å
• b: 16.6234 ± 0.0006 Å
• c: 8.3924 ± 0.0003 Å
• α: 90°
• β: 91.974 ± 0.003°
• γ: 90°
• Cell volume: 836.75 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0442
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No