Information card for entry 1505366

Structure parameters

• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O1CCC[C@@]21Oc1c3[C@@H](O[C@@H](Cc3cc(O)c1C(=O)OC)CCCCC)C2.O1CCC[C@]21Oc1c3[C@H](O[C@H](Cc3cc(O)c1C(=O)OC)CCCCC)C2
• Title of publication: Biomimetic synthesis of the tetracyclic core of berkelic acid.
• Authors of publication: Zhou, Jingye; Snider, Barry B.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2071 - 2074
• a: 20.844 ± 0.003 Å
• b: 5.1846 ± 0.0007 Å
• c: 19.858 ± 0.003 Å
• α: 90°
• β: 117.621 ± 0.004°
• γ: 90°
• Cell volume: 1901.4 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0763
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1447
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No