Information card for entry 4037828

Structure parameters

• Formula: C18 H19 N O5
• Calculated formula: C18 H19 N O5
• SMILES: O(C(=O)C1([C@H]2N(CC1=C)C(=O)c1c2cccc1)C(=O)OCC)CC
• Title of publication: In(OTf)3 Catalyzed One-Pot Tandem Mannich and Conia-Ene Cyclization Reaction of N-Propargyl Amido Alcohols with 1,3-Dicarbonyl Compounds: An Approach to Construct the Tetrahydro-1H-pyrrolo[2,1-a]isoindolone-1,1-dicarboxylate and its Application.
• Authors of publication: Sahu, Archana Kumari; Unnava, Ramanjaneyulu; Shit, Sudip; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.4181 ± 0.0008 Å
• b: 10.0355 ± 0.0009 Å
• c: 10.2655 ± 0.001 Å
• α: 90°
• β: 107.956 ± 0.002°
• γ: 90°
• Cell volume: 824.99 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No