Information card for entry 1507741

Structure parameters

• Common name: 11-Gorgiacerol
• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: o1c2C[C@@H](C[C@@H](O)C3=C[C@@H](OC3=O)[C@H](c1cc2C(=O)OC)C(=C)C)C(=C)C
• Title of publication: Application of the rodriguez-pattenden photo-ring contraction: total synthesis and configurational reassignment of 11-gorgiacerol and 11-epigorgiacerol.
• Authors of publication: Weinstabl, Harald; Gaich, Tanja; Mulzer, Johann
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2834 - 2837
• a: 5.7593 ± 0.0002 Å
• b: 8.8488 ± 0.0003 Å
• c: 36.9618 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1883.68 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No