Information card for entry 2007462

Structure parameters

• Chemical name: 3,4-dihydro-2-ethoxy-4-methoxycarbonyl-4-phenyl-2H,5H-pyrano[3,2-c][1]benzo pyran-5-one
• Formula: C22 H20 O6
• Calculated formula: C22 H20 O6
• SMILES: O1[C@@H](C[C@@](c2c(=O)oc3ccccc3c12)(c1ccccc1)C(=O)OC)OCC.O1[C@H](C[C@](c2c(=O)oc3ccccc3c12)(c1ccccc1)C(=O)OC)OCC
• Title of publication: Five 3,4-Dihydro-2<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>][1]benzopyran-5-one Derivatives
• Authors of publication: Casalone, Gianluigi; Pilati, Tullio; Binello, Arianna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1042 - 1047
• a: 10.392 ± 0.001 Å
• b: 17.192 ± 0.001 Å
• c: 11.193 ± 0.001 Å
• α: 90°
• β: 107.394 ± 0.006°
• γ: 90°
• Cell volume: 1908.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No