Information card for entry 4030089

Structure parameters

• Formula: C16 H27 N3 O2
• Calculated formula: C16 H27 N3 O2
• SMILES: O=C1N2[C@H]([C@@H]2C(C)C)[C@@H](N2[C@@H]1CCC2)C(=O)NC(C)(C)C
• Title of publication: Stereocontrolled Disruption of the Ugi Reaction toward the Production of Chiral Piperazinones: Substrate Scope and Process Development.
• Authors of publication: Zaretsky, Serge; Adachi, Shinya; Rotstein, Benjamin H.; Hickey, Jennifer L.; Scully, Conor C. G.; St Denis, Jeffrey D.; Courtemanche, Rebecca; Yu, Joy C. Y.; Chung, Benjamin K. W.; Yudin, Andrei K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 9948
• a: 9.8003 ± 0.0005 Å
• b: 17.4561 ± 0.0009 Å
• c: 10.0164 ± 0.0005 Å
• α: 90°
• β: 96.368 ± 0.002°
• γ: 90°
• Cell volume: 1702.98 ± 0.15 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No