Information card for entry 7154287

Structure parameters

• Formula: C22 H15 I N2 O2
• Calculated formula: C22 H15 I N2 O2
• SMILES: Ic1ccc(n2c(c3ccccc3)c(N(=O)=O)cc2c2ccccc2)cc1
• Title of publication: Expedient synthesis of tetrasubstituted pyrroles via a copper-catalyzed cascade inter-/intramolecular cyclization of 1,3-enynes carry a nitro group with amines.
• Authors of publication: Bharathiraja, Ganesan; Sengoden, Mani; Kannan, Masanam; Punniyamurthy, Tharmalingam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2786 - 2792
• a: 9.5097 ± 0.0004 Å
• b: 10.4987 ± 0.0004 Å
• c: 19.3484 ± 0.0007 Å
• α: 90°
• β: 96.431 ± 0.002°
• γ: 90°
• Cell volume: 1919.58 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1328
• 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