Information card for entry 4037827

Structure parameters

• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: O(C(=O)c1c(cn2c1c1c(C2=O)cccc1)C)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: 7.8165 ± 0.0011 Å
• b: 8.0726 ± 0.0015 Å
• c: 11.719 ± 0.0015 Å
• α: 97.711 ± 0.013°
• β: 101.614 ± 0.012°
• γ: 116.715 ± 0.016°
• Cell volume: 625.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No