Information card for entry 4025554

Structure parameters

• Chemical name: 6-(N-benzyl-Npropanoyl)amino-13-methylene-5-oxo -2,3,5,6,12,13-hexahydro-1H-benzo[d]pyrrolo[1,2-a]azepine
• Formula: C24 H26 N2 O2
• Calculated formula: C24 H26 N2 O2
• SMILES: C1CCN2C(=O)[C@@H](c3ccccc3C(=C)[C@@H]12)N(C(=O)CC)Cc1ccccc1.C1CCN2C(=O)[C@H](c3ccccc3C(=C)[C@H]12)N(C(=O)CC)Cc1ccccc1
• Title of publication: A Highly Convergent Synthesis of Tricyclic N-Heterocycles Coupling an Ugi Reaction with a Tandem SN2'-Heck Double Cyclization
• Authors of publication: Renata Riva; Luca Banfi; Andrea Basso; Valentina Cerulli; Giuseppe Guanti; Marcella Pani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5134 - 5143
• a: 9.641 ± 0.001 Å
• b: 16.342 ± 0.003 Å
• c: 12.793 ± 0.001 Å
• α: 90°
• β: 93.38 ± 0.01°
• γ: 90°
• Cell volume: 2012.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1685
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No