Information card for entry 1547842

Structure parameters

• Formula: C37 H32 I N3 O3
• Calculated formula: C37 H32 I N3 O3
• SMILES: Ic1c(C(=O)N(C2c3cc4ccccc4nc3/C(OC=2NC2CCCCC2)=C/c2ccccc2)Cc2occc2)cccc1
• Title of publication: Indium-Catalyzed Intramolecular Hydroamidation of Alkynes: An Exo-Dig Cyclization for the Synthesis of Pyranoquinolines through Post-Transformational Reaction.
• Authors of publication: Balalaie, Saeed; Mirzaie, Sattar; Nikbakht, Ali; Hamdan, Fatima; Rominger, Frank; Navari, Razieh; Bijanzadeh, Hamid Reza
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6124 - 6127
• a: 18.8797 ± 0.0007 Å
• b: 13.6265 ± 0.0005 Å
• c: 24.4476 ± 0.0008 Å
• α: 90°
• β: 94.0494 ± 0.0011°
• γ: 90°
• Cell volume: 6273.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No