Information card for entry 4026046

Structure parameters

• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: C(=O)(C[C@@H](c1ccccc1C)C)O.c1cnccc1C(=O)N
• Title of publication: The Use of Co-crystals for the Determination of Absolute Stereochemistry: An Alternative to Salt Formation
• Authors of publication: Kevin S. Eccles; Rebecca E. Deasy; László Fábián; Anita R. Maguire; Simon E. Lawrence
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1159 - 1162
• a: 7.1279 ± 0.0004 Å
• b: 8.8202 ± 0.0005 Å
• c: 13.1405 ± 0.0008 Å
• α: 102.542 ± 0.003°
• β: 92.659 ± 0.003°
• γ: 95.43 ± 0.003°
• Cell volume: 800.9 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No