Information card for entry 1512056

Structure parameters

• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: O=C1N(c2c3c(ccc2)c2cc(OC)c(OC)cc2CC13C(=O)OCC)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: 8.487 ± 0.0007 Å
• b: 16.8559 ± 0.0015 Å
• c: 12.9682 ± 0.0012 Å
• α: 90°
• β: 95.375 ± 0.005°
• γ: 90°
• Cell volume: 1847 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No