Information card for entry 2006813

Structure parameters

• Chemical name: (5aS,7S)-7-Isopropenyl-3-methyl-1H-5a,6,7,8,9-pentahydro-1- oxopyrano[4,3-b][1]benzopyran
• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: c1(=O)oc(cc2O[C@H]3C[C@H](CCC3=Cc12)C(=C)C)C
• Title of publication: (5a<i>S</i>,7<i>S</i>)-7-Isopropenyl-3-methyl-5a,6,8,9-tetrahydro-1<i>H</i>,7<i>H</i>-pyrano[4,3-<i>b</i>][1]benzopyran-1-one
• Authors of publication: Hua, Duy H.; Chen, Yi; Robinson, Paul D.; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1995 - 1997
• a: 7.3743 ± 0.0009 Å
• b: 6.6684 ± 0.0007 Å
• c: 14.1803 ± 0.0011 Å
• α: 90°
• β: 95.074 ± 0.009°
• γ: 90°
• Cell volume: 694.58 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No