Information card for entry 4110864

Structure parameters

• Formula: C27 H27 N O3
• Calculated formula: C27 H27 N O3
• SMILES: O(c1ccc(CCn2cc(c(c2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Multiple Deprotonations and Deaminations of Phenethylamines to Synthesize Pyrroles
• Authors of publication: Xiaobing Wan; Dong Xing; Zhao Fang; Bijie Li; Fei Zhao; Keya Zhang; Liping Yang; Zhangjie Shi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12046 - 12047
• a: 13.37 ± 0.003 Å
• b: 16.407 ± 0.003 Å
• c: 10.255 ± 0.002 Å
• α: 90°
• β: 91.85 ± 0.03°
• γ: 90°
• Cell volume: 2248.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No