Information card for entry 2240943

Structure parameters

• Common name: preaustinoid A1
• Chemical name: (5a<i>R</i>,7a<i>S</i>,8<i>R</i>,10<i>S</i>,12<i>R</i>,13a<i>R</i>,13b<i>S</i>)-Methyl 10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxohexadecahydro-8,12-methanocycloocta[3,4]benzo[1,2-<i>c</i>]oxepine-8-carboxylate
• Formula: C26 H36 O7
• Calculated formula: C26 H36 O7
• SMILES: O1C(=O)CC[C@]2([C@@H]3C[C@]4(C(=O)[C@](O)(C(=O)[C@]([C@]3(CC[C@@H]2C1(C)C)C)(C(=O)OC)C4=C)C)C)C
• Title of publication: Crystal structure and absolute configuration of preaustinoid A1
• Authors of publication: Stierle, Andrea; Stierle, Donald; Decato, Daniel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o596 - o597
• a: 8.3169 ± 0.0004 Å
• b: 13.8064 ± 0.0006 Å
• c: 19.9243 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2287.84 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0611
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes