Information card for entry 7158769

Structure parameters

• Chemical name: 1a,6a-di-m-tolyl-1a,6a-dihydro-6H-indeno[1,2-b]oxiren-6-one
• Formula: C24 H20 O2
• Calculated formula: C24 H20 O2
• SMILES: c1([C@@]23c4c(C(=O)[C@@]3(c3cc(ccc3)C)O2)ccc(c4)C)cc(ccc1)C.O=C1c2c([C@@]3(c4cc(ccc4)C)O[C@@]13c1cccc(c1)C)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: 18.013 ± 0.002 Å
• b: 10.9258 ± 0.0016 Å
• c: 19.1838 ± 0.0015 Å
• α: 90°
• β: 93.691 ± 0.007°
• γ: 90°
• Cell volume: 3767.7 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.2157
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.3577
• Weighted residual factors for all reflections included in the refinement: 0.4399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No