Information card for entry 2106651

Structure parameters

• Chemical name: 2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide
• Formula: C14 H22 N2 O
• Calculated formula: C14 H22 N2 O
• SMILES: N(CC(=O)Nc1c(cccc1C)C)(CC)CC
• Title of publication: Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues
• Authors of publication: Gryl, Marlena
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 392 - 405
• a: 12.8666 ± 0.0001 Å
• b: 13.6966 ± 0.0001 Å
• c: 16.2049 ± 0.0001 Å
• α: 90°
• β: 100.686 ± 0.001°
• γ: 90°
• Cell volume: 2806.24 ± 0.04 ų
• Cell temperature: 112 ± 4 K
• Ambient diffraction temperature: 112 ± 4 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No