Information card for entry 2003984

Structure parameters

• Chemical name: trans-9-Methyl-1,5-dioxofuro[2,3-b]decalin
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C1CCC[C@@]2(C(=O)c3occc3C[C@@H]12)C.O=C1CCC[C@]2(C(=O)c3occc3C[C@H]12)C
• Title of publication: <i>trans</i>-4,4a,6,7,8,8a-Hexahydro-8a-methylnaphtho[2,3-<i>b</i>]furan-5,9(5<i>H</i>,9<i>H</i>)-dione
• Authors of publication: Ray, J. K.; Kar, G. K.; Nigam, G. D.; Sivakumar, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2090 - 2092
• a: 12.119 ± 0.001 Å
• b: 7.821 ± 0.001 Å
• c: 12.107 ± 0.001 Å
• α: 90°
• β: 105.73 ± 0.01°
• γ: 90°
• Cell volume: 1104.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No