Information card for entry 4026047

Structure parameters

• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: OC(=O)CC(c1ccccc1C)C.O=C(N)c1ccncc1
• 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: 9.6495 ± 0.0016 Å
• b: 12.915 ± 0.002 Å
• c: 13.39 ± 0.002 Å
• α: 102.007 ± 0.003°
• β: 103.616 ± 0.004°
• γ: 92.047 ± 0.004°
• Cell volume: 1580 ± 0.4 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: 0.057
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No