Information card for entry 1505627

Structure parameters

• Formula: C20 H24 Cl N3 O2
• Calculated formula: C20 H24 Cl N3 O2
• SMILES: [Cl-].O=C(Nc1ccccc1)[C@@H]1[NH+]([C@@H](C(=O)Nc2ccccc2)CCC1)C.[Cl-].O=C(Nc1ccccc1)[C@H]1[NH+]([C@H](C(=O)Nc2ccccc2)CCC1)C
• 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: 12.1354 ± 0.0003 Å
• b: 10.5342 ± 0.0003 Å
• c: 29.4482 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3764.56 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No