Information card for entry 4033487

Structure parameters

• Formula: C25 H23 N
• Calculated formula: C25 H23 N
• SMILES: n1(cc(c(c1c1ccccc1)C)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Copper-Promoted Regioselective Synthesis of Polysubstituted Pyrroles from Aldehydes, Amines, and Nitroalkenes via 1,2-Phenyl/Alkyl Migration.
• Authors of publication: Andreou, Dimitrios; Kallitsakis, Michael G.; Loukopoulos, Edward; Gabriel, Catherine; Kostakis, George E.; Lykakis, Ioannis N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2104 - 2113
• a: 5.9406 ± 0.0002 Å
• b: 13.479 ± 0.0007 Å
• c: 22.5785 ± 0.0015 Å
• α: 90°
• β: 91.817 ± 0.005°
• γ: 90°
• Cell volume: 1807.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No