Information card for entry 1501900

Structure parameters

• Formula: C25 H25 Cl N2 O2
• Calculated formula: C25 H25 Cl N2 O2
• SMILES: Clc1ccc(C(=C\C)\N(C(=O)N(c2ccc(cc2)C)C)c2ccc(OC)cc2)cc1
• 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: 14.655 ± 0.008 Å
• b: 11.644 ± 0.005 Å
• c: 14.194 ± 0.006 Å
• α: 90°
• β: 115.844 ± 0.015°
• γ: 90°
• Cell volume: 2179.9 ± 1.8 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: 0.0845
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No