Information card for entry 7120999

Structure parameters

• Formula: C41 H55 N O3
• Calculated formula: C41 H55 N O3
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)[C@H]1NC(=O)c1ccccc1)C)C(=O)c1ccccc1
• Title of publication: Radical-mediated intramolecular β-C(sp³)-H amidation of alkylimidates: facile synthesis of 1,2-amino alcohols.
• Authors of publication: Mou, Xue-Qing; Chen, Xiang-Yu; Chen, Gong; He, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 515 - 518
• a: 14.4864 ± 0.0008 Å
• b: 11.3225 ± 0.0006 Å
• c: 22.708 ± 0.0011 Å
• α: 90°
• β: 106.085 ± 0.006°
• γ: 90°
• Cell volume: 3578.8 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No