Information card for entry 7109327

Structure parameters

• Formula: C24 H29 N O5
• Calculated formula: C24 H29 N O5
• SMILES: O=C(OC)C(Cc1c(c(n(c1)Cc1ccccc1OC)C)C)(C(=O)OC)CC#CC
• Title of publication: Nickel-catalyzed [3 + 2] cycloaddition of diynes with methyleneaziridines via C-C bond cleavage
• Authors of publication: Bin Pan; Chunxiang Wang; Dongping Wang; Fan Wu; Boshun Wan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5073
• a: 8.2459 ± 0.0008 Å
• b: 8.7253 ± 0.0008 Å
• c: 17.0434 ± 0.0015 Å
• α: 98.293 ± 0.007°
• β: 101.048 ± 0.007°
• γ: 107.799 ± 0.007°
• Cell volume: 1118.59 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No