Information card for entry 7154476

Structure parameters

• Formula: C28 H23 N O2
• Calculated formula: C28 H23 N O2
• SMILES: O=C(OCC)c1c(c(n(c1C)c1ccccc1)c1ccccc1)C#Cc1ccccc1
• 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: 11.5662 ± 0.0007 Å
• b: 10.3707 ± 0.0007 Å
• c: 18.8464 ± 0.0012 Å
• α: 90°
• β: 106.582 ± 0.007°
• γ: 90°
• Cell volume: 2166.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No