Information card for entry 2236321

Structure parameters

• Chemical name: 1-(5-Hydroxy-2,2,8,8-tetramethyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>] chromen-6-yl)ethanone
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: c12c(C(=O)C)c(c3C=CC(C)(C)Oc3c1C=CC(C)(C)O2)O
• Title of publication: 1-(5-Hydroxy-2,2,8,8-tetramethyl-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-6-yl)ethanone
• Authors of publication: Pawar, Sunayna; Cheddie, Adele; Omondi, Bernard; Koorbanally, Neil Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3048
• a: 8.5039 ± 0.0006 Å
• b: 9.537 ± 0.0006 Å
• c: 10.7859 ± 0.0007 Å
• α: 102.18 ± 0.003°
• β: 102.621 ± 0.003°
• γ: 110.671 ± 0.003°
• Cell volume: 757.86 ± 0.09 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes