Information card for entry 7044119

Structure parameters

• Formula: C24 H29 N3 O
• Calculated formula: C24 H29 N3 O
• SMILES: N1(C(=O)N(C(/C1=N\C(C)C)=C\c1ccccc1)c1c(cccc1C)C)C(C)C
• Title of publication: Simple ZnEt2 as catalyst in carbodiimide hydroalkynylation: structural and mechanistic studies
• Authors of publication: Martínez, Antonio; Moreno-Blázquez, Sonia; Rodriguez-Dieguez, Antonio; Ramos, Alberto; Fernandez-Galan, Rafael; Antiñolo, Antonio; CARRILLO-HERMOSILLA, FERNANDO
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.241 ± 0.002 Å
• b: 9.865 ± 0.002 Å
• c: 19.417 ± 0.004 Å
• α: 90°
• β: 94 ± 0.003°
• γ: 90°
• Cell volume: 2148 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No