Information card for entry 2001346

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O=C1C[C@H]2[C@@H](C1)c1cc(OC)ccc1C2.O=C1C[C@@H]2[C@H](C1)c1cc(OC)ccc1C2
• Title of publication: 5-Methoxy-3,3a,8,8a-tetrahydro-1<i>H</i>-cyclopenta[<i>a</i>]inden-2-one
• Authors of publication: Aebi, R.; Buechel, R.; Bürgi, H.-B.; Foertsch, M.; Venugopalan, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1808 - 1809
• a: 10.622 ± 0.001 Å
• b: 11.249 ± 0.002 Å
• c: 9.654 ± 0.001 Å
• α: 90°
• β: 113.9 ± 0.01°
• γ: 90°
• Cell volume: 1054.6 ± 0.3 ų
• Cell temperature: 295 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 0.875
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No