Information card for entry 4030090

Structure parameters

• Formula: C34 H35 N3 O2
• Calculated formula: C34 H35 N3 O2
• SMILES: O=C1N2C[C@H]2[C@H](N([C@H]1Cc1cc2ccccc2cc1)Cc1ccc(cc1)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: 6.3049 ± 0.0004 Å
• b: 7.6994 ± 0.0005 Å
• c: 14.4602 ± 0.0008 Å
• α: 102.437 ± 0.003°
• β: 91.851 ± 0.003°
• γ: 90.341 ± 0.003°
• Cell volume: 685.07 ± 0.07 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No