Information card for entry 7133013

Structure parameters

• Formula: C17 H22 O5
• Calculated formula: C17 H22 O5
• SMILES: C1(=O)[C@@H]([C@H]2CC(=O)[C@H]3CC(=CC[C@@H]3[C@H]2CO1)C)C(=O)OCC
• Title of publication: Stereoselective synthesis of an advanced <i>trans</i>-decalin intermediate towards the total synthesis of anthracimycin.
• Authors of publication: Jeanmard, Laksamee; Lodovici, Giacomo; George, Ian; Bray, Joshua T. W.; Whitwood, Adrian C.; Thomas, Gavin H.; Fairlamb, Ian J. S.; Unsworth, William P.; Clarke, Paul A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 44
• Pages of publication: 5699 - 5702
• a: 7.18006 ± 0.00014 Å
• b: 12.9367 ± 0.0002 Å
• c: 17.2317 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.59 ± 0.05 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 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: 0.0295
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No