Information card for entry 1513173

Structure parameters

• Formula: C27 H38 N2 O6
• Calculated formula: C27 H38 N2 O6
• SMILES: O(C(=O)[C@H]1N([C@@H]2N(c3ccccc3[C@@]2(C1)C(C)(C)C=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
• Title of publication: The first total synthesis of roquefortine D
• Authors of publication: Wei-Chuan Chen; Madeleine M. Joullié
• Journal of publication: Tetrahedron Letters
• Year of publication: 1998
• Journal volume: 39
• Journal issue: 46
• Pages of publication: 8401 - 8404
• a: 10.5732 ± 0.0005 Å
• b: 13.7918 ± 0.0009 Å
• c: 10.4851 ± 0.0007 Å
• α: 90°
• β: 113.312 ± 0.003°
• γ: 90°
• Cell volume: 1404.15 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections: 0.1892
• Weighted residual factors for significantly intense reflections: 0.1791
• Goodness-of-fit parameter for all reflections: 1.134
• Goodness-of-fit parameter for significantly intense reflections: 1.177
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No