Information card for entry 1544948

Structure parameters

• Formula: C28 H29 N
• Calculated formula: C28 H29 N
• SMILES: n1c(cc2c(c1C)C1(C(=C2c2ccc(cc2)C)CCCC1)c1ccc(cc1)C)C
• Title of publication: Formation of Cyclopenta[c]pyridine Derivatives from 2,5-Disubstituted Pyrroles and 1,4-Dibromo-1,3-butadienes via Pyrrole-Ring One-Carbon Expansion.
• Authors of publication: Yin, Jianhao; Ye, Qingyu; Hao, Wei; Du, Shuaijing; Gu, Yucheng; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 138 - 141
• a: 15.7589 ± 0.0012 Å
• b: 10.4662 ± 0.0008 Å
• c: 26.8462 ± 0.0016 Å
• α: 90°
• β: 102.139 ± 0.007°
• γ: 90°
• Cell volume: 4328.9 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.1495
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No