Information card for entry 1505625

Structure parameters

• Formula: C43 H58 Cl2 N6 O6
• Calculated formula: C43 H56 Cl2 N6 O6
• SMILES: [Cl-].O=C(Nc1ccccc1)[C@@H]1[NH+]([C@H](C(=O)Nc2ccccc2)CCC1)C.OC(C)C.O
• Title of publication: Radical fixation of functionalized carbon resources: alpha-sp3C-H carbamoylation of tertiary amines with aryl isocyanates.
• Authors of publication: Yoshimitsu, Takehiko; Matsuda, Kenichi; Nagaoka, Hiroto; Tsukamoto, Koji; Tanaka, Tetsuaki
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5115 - 5118
• a: 14.615 ± 0.001 Å
• b: 22.868 ± 0.002 Å
• c: 13.732 ± 0.001 Å
• α: 90°
• β: 109.329 ± 0.006°
• γ: 90°
• Cell volume: 4330.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.229
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No