Information card for entry 7150307

Structure parameters

• Formula: C24 H27 N O7 S
• Calculated formula: C24 H27 N O7 S
• SMILES: N1[C@@](OC)([C@H](OCc2ccccc2)[C@](OCSC)(C1=O)COC(=O)C)C(=O)c1ccccc1.N1[C@](OC)([C@@H](OCc2ccccc2)[C@@](OCSC)(C1=O)COC(=O)C)C(=O)c1ccccc1
• Title of publication: Synthetic studies of pseurotin A: preparation of an advanced lactam aldehyde intermediate.
• Authors of publication: Mitchell, Judith M.; Finney, Nathaniel S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 23
• Pages of publication: 4274 - 4281
• a: 8.9592 ± 0.0007 Å
• b: 9.2569 ± 0.0006 Å
• c: 15.3512 ± 0.0011 Å
• α: 79.472 ± 0.001°
• β: 83.129 ± 0.001°
• γ: 69.351 ± 0.001°
• Cell volume: 1169.19 ± 0.15 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No