Information card for entry 2237609

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)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C26 H26 O5
• Calculated formula: C26 H26 O5
• SMILES: c1(ccc(cc1)/C=C/C(=O)c1c(c2C=CC(C)(C)Oc2c2c1OC(C=C2)(C)C)O)OC
• 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)-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Pawar, Sunayna; Gopaul, Kaalin; Moodley, Thrineshan; Omondi, Bernard; Koorbanally, Neil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o484
• a: 9.6422 ± 0.0002 Å
• b: 12.0871 ± 0.0003 Å
• c: 18.4517 ± 0.0004 Å
• α: 90°
• β: 99.228 ± 0.001°
• γ: 90°
• Cell volume: 2122.64 ± 0.08 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes