Information card for entry 7110000

Structure parameters

• Formula: C23 H19 N
• Calculated formula: C23 H19 N
• SMILES: [nH]1c(cc(c1c1ccccc1C)c1ccccc1)c1ccccc1
• Title of publication: 'One pot' regiospecific synthesis of polysubstituted pyrroles from benzylamines and ynones under metal free conditions
• Authors of publication: Jinhai Shen; Guolin Cheng; Xiuling Cui
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10641
• a: 7.5359 ± 0.0011 Å
• b: 12.7094 ± 0.0013 Å
• c: 18.19 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1742.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No