Information card for entry 4035000

Structure parameters

• Formula: C10 H9 Cl N2 O2
• Calculated formula: C10 H9 Cl N2 O2
• SMILES: Clc1cc(/C=C/C(=O)NC(=O)N)ccc1
• Title of publication: Copper(II)-Catalyzed Reactions of α-Keto Thioesters with Azides via C-C and C-S Bond Cleavages: Synthesis of N-Acylureas and Amides.
• Authors of publication: Maity, Rajib; Naskar, Sandip; Das, Indrajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2114 - 2124
• a: 19.224 ± 0.01 Å
• b: 10.624 ± 0.006 Å
• c: 14.616 ± 0.008 Å
• α: 90°
• β: 136.066 ± 0.004°
• γ: 90°
• Cell volume: 2071 ± 2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No