Information card for entry 7156060

Structure parameters

• Formula: C33 H30 Cl2 N2 O2
• Calculated formula: C33 H30 Cl2 N2 O2
• SMILES: O=C1N(C)c2ccccc2[C@]1(c1ccc(cc1)C)[C@]1(C(=O)N(C)c2ccccc12)c1ccc(cc1)C.ClCCl
• 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: 10.69 ± 0.002 Å
• b: 28.425 ± 0.006 Å
• c: 9.586 ± 0.002 Å
• α: 90°
• β: 111.155 ± 0.003°
• γ: 90°
• Cell volume: 2716.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No