Information card for entry 1511940

Structure parameters

• Formula: C20 H21 Cl N2 O2
• Calculated formula: C20 H21 Cl N2 O2
• SMILES: Clc1c(cccc1)C(=O)N(c1ccccc1)C(=O)NC1CCCCC1
• Title of publication: N-Heterocyclic Carbene Catalyzed Oxidative Coupling of Aldehydes with Carbodiimides under Aerobic Conditions: Efficient Synthesis ofN-Acylureas
• Authors of publication: Soeta, Takahiro; Tabatake, Yuhta; Fujinami, Shuhei; Ukaji, Yutaka
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2088
• a: 12.492 ± 0.001 Å
• b: 12.566 ± 0.001 Å
• c: 11.401 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1789.7 ± 0.3 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No