Information card for entry 4026048

Structure parameters

• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: c1c(cc(cc1)C)[C@H](CC(=O)O)C.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: 6.036 ± 0.0002 Å
• b: 9.4615 ± 0.0004 Å
• c: 14.6013 ± 0.0005 Å
• α: 83.438 ± 0.002°
• β: 84.291 ± 0.002°
• γ: 71.75 ± 0.002°
• Cell volume: 784.95 ± 0.05 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: 0.0323
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No