Information card for entry 4023525

Structure parameters

• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: O=C1N([C@H]2[C@@](C1)(C(=O)Nc1c2cccc1)C(=O)OCC)Cc1ccccc1.O=C1N([C@@H]2[C@](C1)(C(=O)Nc1c2cccc1)C(=O)OCC)Cc1ccccc1
• Title of publication: New and Expeditious Tandem Sequence Aza-Michael/Intramolecular Nucleophilic Substitution Route to Substituted γ-Lactams: Synthesis of the Tricyclic Core of (±)-Martinellines
• Authors of publication: Sébastien Comesse; Morgane Sanselme; Adam Daïch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5566 - 5569
• a: 11.601 ± 0.002 Å
• b: 9.208 ± 0.001 Å
• c: 17.816 ± 0.003 Å
• α: 90°
• β: 96.135 ± 0.002°
• γ: 90°
• Cell volume: 1892.2 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No