Information card for entry 1512367

Structure parameters

• Formula: C24 H19 I N2 O2
• Calculated formula: C24 H19 I N2 O2
• SMILES: c1c(C)cc(c2n(c(c3ccccc3)c(N(=O)=O)c2I)c2ccccc2)cc1C
• Title of publication: A Novel Tandem Sequence to Pyrrole Syntheses by 5-endo-dig Cyclization of 1,3-Enynes with Amines.
• Authors of publication: Bharathiraja, Ganesan; Sakthivel, Sekarpandi; Sengoden, Mani; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4996 - 4999
• a: 10.504 ± 0.003 Å
• b: 10.554 ± 0.003 Å
• c: 11.201 ± 0.003 Å
• α: 67.406 ± 0.018°
• β: 73.018 ± 0.016°
• γ: 82.661 ± 0.018°
• Cell volume: 1096.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No