Information card for entry 7221732

Structure parameters

• Chemical name: 4a-hydroxy 3,3-dimethy-l 2,3,4,4a-tetrhydro-1H-benzo[b]xanthen-1-one
• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: c1cccc2c1c1c(cc2)OC2(C(=C1)C(=O)CC(C2)(C)C)O
• Title of publication: Reinvestigation of the Reaction between 1, 3-Diketones and 2-Hydroxyarylaldehydes: A Short, Atom-Economical Entry to Tetrahydroxanthenones
• Authors of publication: Meshram, Harshadas Mitaram; L, Chandrasekhara Rao; N, satish kumar; Nanubolu, Jagadeesh Babu
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.6133 ± 0.0008 Å
• b: 6.8128 ± 0.0005 Å
• c: 20.3843 ± 0.0013 Å
• α: 90°
• β: 108.514 ± 0.003°
• γ: 90°
• Cell volume: 1529.32 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No