Information card for entry 7156058

Structure parameters

• Formula: C28 H25 N O3
• Calculated formula: C28 H25 N O3
• SMILES: O=C1N(c2ccccc2C1(c1ccc(cc1)C)/C=C(c1ccccc1)/C=C/C(=O)OC)C
• Title of publication: A catalyst-free intermolecular trans-iodoalkylation of alkynes.
• Authors of publication: Liu, Jie-Jie; Huang, Hong-Yan; Cheng, Liang; Liu, Qi; Wang, Dong; Liu, Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 899 - 903
• a: 12.79 ± 0.004 Å
• b: 14.85 ± 0.005 Å
• c: 12.068 ± 0.004 Å
• α: 90°
• β: 97.127 ± 0.006°
• γ: 90°
• Cell volume: 2274.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.1177
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No