Information card for entry 2008755

Structure parameters

• Chemical name: (6R,12R,14R)-(E,E)-12-Hydroxy-6,14-dimethyl-1,7-dioxa-3,9-cyclotetradecadiene- 2,8,11-trione
• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: O1C(=O)/C=C/C[C@H](OC(=O)/C=C/C(=O)[C@@H](C[C@H]1C)O)C
• Title of publication: Colletoketol
• Authors of publication: Höller, Ulrich; Wright, Anthony D.; König, Gabriele M.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1310 - 1313
• a: 7.765 ± 0.001 Å
• b: 9.692 ± 0.002 Å
• c: 18.855 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes