Information card for entry 2006676

Structure parameters

• Chemical name: cis-3,5a-Dimethyl-6-formyloxy-1H-5a,6,7,8,9-pentahydro-1- oxopyrano[4,3-b][1]benzopyran
• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: c1(=O)oc(cc2O[C@@]3([C@H](CCCC3=Cc12)OC=O)C)C.c1(=O)oc(cc2O[C@]3([C@@H](CCCC3=Cc12)OC=O)C)C
• Title of publication: <i>cis</i>-3,5a-Dimethyl-1-oxo-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-6-yl Formate
• Authors of publication: Robinson, Paul D.; Hua, Duy H.; Chen, Yi; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1642 - 1644
• a: 9.1708 ± 0.0014 Å
• b: 10.696 ± 0.0003 Å
• c: 7.4317 ± 0.0015 Å
• α: 92.08 ± 0.02°
• β: 107.8 ± 0.01°
• γ: 92.57 ± 0.02°
• Cell volume: 692.43 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0701
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No