Information card for entry 7245245

Structure parameters

• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• 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: 14.9249 ± 0.0006 Å
• b: 11.7152 ± 0.0004 Å
• c: 19.1338 ± 0.0007 Å
• α: 90°
• β: 104.921 ± 0.004°
• γ: 90°
• Cell volume: 3232.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No