Information card for entry 7225323

Structure parameters

• Chemical name: [(+)-(1S,2R)-Z-diethylaminocarbonyl-2-aminomethyl-1-phenyl-cyclopropane]
• Formula: C19 H28 N2 O2
• Calculated formula: C19 H28 N2 O2
• SMILES: O=C(N(CC)CC)[C@@]1([C@@H](C1)CNC(=O)C(C)C)c1ccccc1
• Title of publication: Characterization of a conglomerate-forming derivative of (±)-milnacipran and its enantiomeric resolution by preferential crystallization
• Authors of publication: Sanfilippo, Claudia; Forni, Alessandra; Patti, Angela
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.3704 ± 0.0006 Å
• b: 11.6346 ± 0.0006 Å
• c: 15.6401 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887.06 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No