Information card for entry 7154477

Structure parameters

• Formula: C26 H18 I N O2
• Calculated formula: C26 H18 I N O2
• SMILES: c1(c(c2ccccc2)oc(=O)c2c(C)n(c(c12)c1ccccc1)c1ccccc1)I
• Title of publication: Gold-catalyzed cascade C-H/C-H cross-coupling/cyclization/alkynylation: an efficient access to 3-alkynylpyrroles.
• Authors of publication: Zhang, Shuai; Ma, Yuanhong; Lan, Jingbo; Song, Feijie; You, Jingsong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5867 - 5870
• a: 8.265 ± 0.0008 Å
• b: 9.9045 ± 0.0009 Å
• c: 12.9392 ± 0.0009 Å
• α: 87.58 ± 0.006°
• β: 89.28 ± 0.007°
• γ: 81.755 ± 0.008°
• Cell volume: 1047.31 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0481
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No