Information card for entry 1555348

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: O1[C@@H](N2[C@H](C1)C=CC2=O)c1ccc(OC)cc1
• Title of publication: Reversal of Diastereoselection in the Conjugate Addition of Cuprates to Unsaturated Lactams.
• Authors of publication: Wright, Stephen W.; Choi, Chulho; Chung, Seungwon; Boscoe, Brian P.; Drozda, Susan E.; Mousseau, James J.; Trzupek, John D.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5204 - 5207
• a: 8.236 ± 0.0004 Å
• b: 6.3687 ± 0.0003 Å
• c: 10.9331 ± 0.0005 Å
• α: 90°
• β: 92.94 ± 0.001°
• γ: 90°
• Cell volume: 572.71 ± 0.05 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No