Information card for entry 7158768

Structure parameters

• Chemical name: 2-hydroxy-5-methyl-2,3-diphenyl-2,3-dihydro-1H-inden-1-one
• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: O=C1c2c([C@H](c3ccccc3)[C@]1(O)c1ccccc1)cc(cc2)C.O=C1c2c([C@@H](c3ccccc3)[C@@]1(O)c1ccccc1)cc(cc2)C
• Title of publication: Solvent controlled synthesis of 2,3-diarylepoxy indenones and α-hydroxy diarylindanones and their evaluation as inhibitors of DNA alkylation repair.
• Authors of publication: Negi, Rollania; Jena, Tapan Kumar; Jyoti, ?; Tuti, Nikhil Kumar; Anindya, Roy; Khan, Faiz Ahmed
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 29
• Pages of publication: 5820 - 5835
• a: 8.6355 ± 0.0011 Å
• b: 6.4732 ± 0.0008 Å
• c: 30.237 ± 0.003 Å
• α: 90°
• β: 91.3 ± 0.011°
• γ: 90°
• Cell volume: 1689.8 ± 0.3 ų
• Cell temperature: 301.41 ± 0.1 K
• Ambient diffraction temperature: 301.41 ± 0.1 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: 0.137
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.2979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No