Information card for entry 2007461

Structure parameters

• Chemical name: cis-3,4-dihydro-2-ethoxy-4-(2-nitrophenyl)-2H,5H-pyrano[3,2-c][1]benzopyran-5- one
• Formula: C20 H17 N O6
• Calculated formula: C20 H17 N O6
• SMILES: O1[C@@H](C[C@@H](c2c(=O)oc3ccccc3c12)c1ccccc1N(=O)=O)OCC.O1[C@H](C[C@H](c2c(=O)oc3ccccc3c12)c1ccccc1N(=O)=O)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: 8.276 ± 0.001 Å
• b: 15.024 ± 0.001 Å
• c: 14.448 ± 0.001 Å
• α: 90°
• β: 98.68 ± 0.01°
• γ: 90°
• Cell volume: 1775.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.067
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for all reflections: 0.851
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No