Information card for entry 7206700

Structure parameters

• Formula: C9 H10 O2
• Calculated formula: C9 H10 O2
• SMILES: Oc1c(cc(cc1)C(=O)C)C
• Title of publication: Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses
• Authors of publication: Seth, Saikat Kumar; Sarkar, Debayan; Roy, Amalesh; Kar, Tanusree
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6728
• a: 7.73 ± 0.002 Å
• b: 7.265 ± 0.001 Å
• c: 15.295 ± 0.002 Å
• α: 90°
• β: 115.818 ± 0.008°
• γ: 90°
• Cell volume: 773.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No