Information card for entry 4026051

Structure parameters

• Formula: C16 H17 F N2 O3
• Calculated formula: C16 H17 F N2 O3
• SMILES: C(=O)(CC(C)c1ccc(cc1)F)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: 13.397 ± 0.005 Å
• b: 9.956 ± 0.003 Å
• c: 12.273 ± 0.004 Å
• α: 90°
• β: 110.812 ± 0.008°
• γ: 90°
• Cell volume: 1530.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No