Information card for entry 1504197

Structure parameters

• Chemical name: (2S,3aR,7S,7aS)-Di-tert.butyl-7-hydroxy-4-oxo-2,3,3a,4-tetrahydro-1-H- indo-1,2(7H,7aH)-dicarboxylat
• Formula: C18 H27 N O6
• Calculated formula: C18 H27 N O6
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)C[C@H]2C(=O)C=C[C@H](O)[C@@H]12
• Title of publication: Stereoselective synthesis of the epicoccin core.
• Authors of publication: Gross, Ulrike; Nieger, Martin; Bräse, Stefan
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4740 - 4742
• a: 9.355 ± 0.001 Å
• b: 11.918 ± 0.001 Å
• c: 17.31 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No