Information card for entry 1555923

Structure parameters

• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: n1cccc(N2C(=O)[C@H]3OC[C@@H]2[C@@H]3C)c1
• 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: 6.9214 ± 0.0005 Å
• b: 6.4235 ± 0.0005 Å
• c: 11.479 ± 0.0008 Å
• α: 90°
• β: 105.437 ± 0.005°
• γ: 90°
• Cell volume: 491.94 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No