Information card for entry 1506146

Structure parameters

• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• SMILES: O1[C@@H](CCC[C@]1([C@H](O)CC(=O)c1occc1)C)CCCCC.O1[C@H](CCC[C@@]1([C@@H](O)CC(=O)c1occc1)C)CCCCC
• Title of publication: Development of an approach to the synthesis of the ABC ring system of Hemibrevetoxin B.
• Authors of publication: Crawford, Claire; Nelson, Adam; Patel, Ian
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4231 - 4234
• a: 20.8896 ± 0.0007 Å
• b: 8.0132 ± 0.0004 Å
• c: 11.049 ± 0.0004 Å
• α: 90°
• β: 111.737 ± 0.003°
• γ: 90°
• Cell volume: 1718.01 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No