Information card for entry 1506147

Structure parameters

• Formula: C18 H30 O4
• Calculated formula: C18 H30 O4
• SMILES: O1[C@@H](C[C@@H](O)c2occc2)[C@](O)(CCC[C@H]1CCCCC)C.O1[C@H](C[C@H](O)c2occc2)[C@@](O)(CCC[C@@H]1CCCCC)C
• 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: 15.6987 ± 0.0002 Å
• b: 7.7054 ± 0.0001 Å
• c: 29.3165 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3546.26 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No