Information card for entry 1542389

Structure parameters

• Formula: C27 H21 N
• Calculated formula: C27 H21 N
• SMILES: CCc1cc(c2cc3ccccc3cc2)nc(c1)c1ccc2ccccc2c1
• Title of publication: Molecular Iodine-Mediated Chemoselective Synthesis of Multisubstituted Pyridines through Catabolism and Reconstruction Behavior of Natural Amino Acids.
• Authors of publication: Xiang, Jia-Chen; Wang, Miao; Cheng, Yan; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 24 - 27
• a: 9.829 ± 0.002 Å
• b: 17.878 ± 0.004 Å
• c: 11.147 ± 0.002 Å
• α: 90°
• β: 102.8 ± 0.004°
• γ: 90°
• Cell volume: 1910.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No