Information card for entry 1555924

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: c1ccccc1CN1[C@H]2[C@@H]([C@@H](C1=O)OC2)C
• Title of publication: Synthesis of Chiral Azabicycles from Pyroglutaminols.
• Authors of publication: Choi, Chulho; Nuhant, Philippe; Mousseau, James J.; Yang, Xiaojing; Gerstenberger, Brian S.; Williams, Jessica M.; Wright, Stephen W.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5748 - 5751
• a: 5.8422 ± 0.0005 Å
• b: 10.2343 ± 0.0009 Å
• c: 19.63 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1173.69 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No