Information card for entry 7119533

Structure parameters

• Formula: C25 H35 N3 O5
• Calculated formula: C25 H35 N3 O5
• SMILES: [C@H]1([C@H](CC=C1)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)/C=C(NC(=O)C)/c1ccccc1.[C@@H]1([C@@H](CC=C1)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)/C=C(NC(=O)C)/c1ccccc1
• Title of publication: Pd-Catalyzed oxidative annulation of enamides with diazabicyclic olefins: rapid access to cyclopentene fused 2-pyrrolines.
• Authors of publication: Santhini, P. V.; Nimisha, G.; John, Jubi; Suresh, E.; Varma, R. Luxmi; Radhakrishnan, K. V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1848 - 1851
• a: 9.1842 ± 0.0003 Å
• b: 19.7301 ± 0.0008 Å
• c: 15.4288 ± 0.0006 Å
• α: 90°
• β: 98.875 ± 0.002°
• γ: 90°
• Cell volume: 2762.31 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No