Information card for entry 2008740

Structure parameters

• Chemical name: 3-(3,4-dimethoxyphenyl)-5a,6,8,9-tetrahydro-1H,7H- pyrano[4,3-b][1]benzopyran-1-one
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: COc1cc(ccc1OC)c1cc2OC3CCCCC3=Cc2c(=O)o1
• Title of publication: Racemic 3-(3,4-dimethoxyphenyl)-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-1-one, an active antitumor agent
• Authors of publication: Robinson, Paul D.; Beatty, Alicia; Hua, Duy H.; Chen, Yi; Meyers, Cal Y.; Perchellet, Elisabeth M.; Ladesich, James B.; Perchellet, Jean-Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1188 - 1190
• a: 8.1017 ± 0.0012 Å
• b: 22.918 ± 0.004 Å
• c: 8.9358 ± 0.0011 Å
• α: 90°
• β: 94.453 ± 0.008°
• γ: 90°
• Cell volume: 1654.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.15
• 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: Yes
• Has Fobs: No