Information card for entry 7108663

Structure parameters

• Formula: C17 H12 Cl N O
• Calculated formula: C17 H12 Cl N O
• SMILES: C(=O)(c1cccc2ccccc12)Nc1ccc(cc1)Cl
• Title of publication: One-pot mechanosynthesis of aromatic amides and dipeptides from carboxylic acids and amines
• Authors of publication: Vjekoslav Strukil; Boris Bartolec; Tomislav Portada; Ivica Dilovic; Ivan Halasz; Davor Margetic
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 12100
• a: 5.04782 ± 0.00018 Å
• b: 10.7197 ± 0.0004 Å
• c: 13.3908 ± 0.0006 Å
• α: 71.589 ± 0.004°
• β: 80.789 ± 0.003°
• γ: 82.637 ± 0.003°
• Cell volume: 676.3 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No