Information card for entry 4112673

Structure parameters

• Formula: C24 H27 N O
• Calculated formula: C24 H27 N O
• SMILES: O=C(c1c(c([nH]c1Cc1ccccc1)C(C)C)c1ccccc1)C(C)C
• Title of publication: Zirconocene-Mediated Intermolecular Coupling of One Molecule of Si-Tethered Diyne with Three Molecules of Organonitriles: One-Pot Formation of Pyrrolo[3,2-c]pyridine Derivatives via Cleavage of C\τbN Triple Bonds of Organonitriles
• Authors of publication: Xiaohua Sun; Congyang Wang; Zhiping Li; Shiwei Zhang; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7172 - 7173
• a: 10.114 ± 0.002 Å
• b: 10.915 ± 0.002 Å
• c: 19.17 ± 0.004 Å
• α: 90°
• β: 96.44 ± 0.03°
• γ: 90°
• Cell volume: 2102.9 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No