Information card for entry 1508666

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: O(c1ccc(c2[nH]cc(c3ccccc3)c2)cc1)C
• Title of publication: 2,4- vs 3,4-disubsituted pyrrole synthesis switched by copper and nickel catalysts.
• Authors of publication: Chen, Feng; Shen, Tao; Cui, Yuxin; Jiao, Ning
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4926 - 4929
• a: 5.7984 ± 0.0006 Å
• b: 8.1094 ± 0.0008 Å
• c: 27.979 ± 0.003 Å
• α: 90°
• β: 90.804 ± 0.003°
• γ: 90°
• Cell volume: 1315.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No