Information card for entry 2210179

Structure parameters

• Chemical name: (1α,12α)-Ethyl 15-ethoxy-4-hydroxy-2-oxo-9-oxatetracyclo[10,2,2,01,10,3,8]hexadeca- 4,6,8,13-tetraene-13-carboxylate
• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: Oc1cccc2O[C@@H]3[C@@]4(C(=O)c12)C=C([C@@H](C3)C[C@@H]4OCC)C(=O)OCC.Oc1cccc2O[C@H]3[C@]4(C(=O)c12)C=C([C@H](C3)C[C@H]4OCC)C(=O)OCC
• Title of publication: (1α,12α)-Ethyl 15-ethoxy-4-hydroxy-2-oxo-9-oxatetracyclo[10.2.2.0^1,10^.0^3,8^]hexadeca-4,6,8,13-tetraene-13-carboxylate
• Authors of publication: Heredia-Moya, Jorge; Krohn, Karsten; Flörke, Ulrich; Araya-Maturana, Ramiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3636 - o3638
• a: 8.6328 ± 0.0011 Å
• b: 11.3075 ± 0.0015 Å
• c: 18.312 ± 0.002 Å
• α: 90°
• β: 99.909 ± 0.002°
• γ: 90°
• Cell volume: 1760.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes