Information card for entry 4030088

Structure parameters

• Formula: C23 H27 N3 O2
• Calculated formula: C23 H27 N3 O2
• SMILES: O=C1N2C[C@H]2[C@H](N([C@H]1Cc1ccccc1)c1ccccc1)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: 9.09 ± 0.002 Å
• b: 10.774 ± 0.003 Å
• c: 21.624 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2117.8 ± 0.9 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No