Information card for entry 7114153

Structure parameters

• Formula: C36 H48 O7
• Calculated formula: C36 H48 O7
• SMILES: [C@]123[C@H](O)[C@H]4O[C@@]4(CCC=C(CC[C@@]([C@@H](C[C@H]1OCc1ccc(OC)cc1)C)([C@]3(O2)COCc1ccc(OC)cc1)C)C)C.[C@@]123[C@@H](O)[C@@H]4O[C@]4(CCC=C(CC[C@]([C@H](C[C@@H]1OCc1ccc(OC)cc1)C)([C@@]3(O2)COCc1ccc(OC)cc1)C)C)C
• Title of publication: A total synthesis of phomactin AElectronic supplementary information (ESI) available: X-ray crystal structure data for the bis-epoxide 17. See http://www.rsc.org/suppdata/cc/b2/b206041h/
• Authors of publication: Goldring, William P. D.; Pattenden, Gerald
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1736
• a: 13.2294 ± 0.0007 Å
• b: 16.6409 ± 0.0009 Å
• c: 15.1 ± 0.0008 Å
• α: 90°
• β: 109.075 ± 0.002°
• γ: 90°
• Cell volume: 3141.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No