Information card for entry 1512055

Structure parameters

• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: O(c1nc2c(cc1)c1c3c(N(C(=O)C3(C(=O)OCC)C2)C)ccc1)C
• Title of publication: DDQ-mediated Direct Intramolecular-Dehydrogenative-Coupling (IDC): Expeditious Approach to the Tetracyclic Core of Ergot Alkaloids
• Authors of publication: Bhunia, Subhajit; Ghosh, Santanu; Dey, Dhananjay; Bisai, Alakesh
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2426
• a: 8.2665 ± 0.001 Å
• b: 15.4258 ± 0.0019 Å
• c: 13.4105 ± 0.0016 Å
• α: 90°
• β: 96.438 ± 0.007°
• γ: 90°
• Cell volume: 1699.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No