Information card for entry 1556259

Structure parameters

• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: C1[C@@H](c2ccccc2)N(C[C@@H](C)O1)c1ccc2c(n1)NC(=O)CO2
• Title of publication: Synthesis of a cis 2,5-Disubstituted Morpholine by De-epimerization: Application to the Multigram Scale Synthesis of a Mineralocorticoid Antagonist
• Authors of publication: Sammons, Matthew; Jennings, Sandra M.; Herr, Michael; Hulford, Catherine A.; Wei, Liuqing; Hallissey, James F.; Kiser, E. Jason; Wright, Stephen W.; Piotrowski, David W.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2013
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 934
• a: 11.1056 ± 0.0002 Å
• b: 11.1056 ± 0.0002 Å
• c: 11.3593 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1213.29 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.727
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No