Information card for entry 1501897

Structure parameters

• Formula: C18 H19 Cl N2 O
• Calculated formula: C18 H19 Cl N2 O
• SMILES: C(=C\C)(\c1ccc(cc1)Cl)N(C(=O)N(c1ccccc1)C)C
• Title of publication: Geometry-selective synthesis of E or Z N-vinyl ureas (N-carbamoyl enamines).
• Authors of publication: Lefranc, Julien; Tetlow, Daniel J.; Donnard, Morgan; Minassi, Alberto; Gálvez, Erik; Clayden, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 296 - 299
• a: 16.398 ± 0.003 Å
• b: 7.6279 ± 0.0014 Å
• c: 13.045 ± 0.002 Å
• α: 90°
• β: 99.836 ± 0.004°
• γ: 90°
• Cell volume: 1607.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1268
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No