Information card for entry 2001235

Structure parameters

• Chemical name: (3aS,9bR)-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: O1C(=O)C[C@@H]2CCc3ccccc3[C@H]12.O1C(=O)C[C@H]2CCc3ccccc3[C@@H]12
• Title of publication: Structure of <i>rac</i>-(3a<i>S</i>,9b<i>R</i>)-3a,4,5,9b-tetrahydronaphtho[1,2-<i>b</i>]furan-2(3<i>H</i>)-one
• Authors of publication: De Ridder, D. J. A.; Schenk, H.; Ghosh, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1973 - 1975
• a: 9.433 ± 0.003 Å
• b: 12.674 ± 0.003 Å
• c: 8.276 ± 0.003 Å
• α: 90°
• β: 101.99 ± 0.03°
• γ: 90°
• Cell volume: 967.8 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.049
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 0.169
• Goodness-of-fit parameter for significantly intense reflections: 0.169
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No