Information card for entry 4026049

Structure parameters

• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: C(=O)(CC(C)c1cc(ccc1)C)O.c1(ccncc1)C(=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: 5.5847 ± 0.0009 Å
• b: 7.8959 ± 0.0012 Å
• c: 17.784 ± 0.003 Å
• α: 84.99 ± 0.004°
• β: 85.314 ± 0.004°
• γ: 83.194 ± 0.004°
• Cell volume: 773.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No