Information card for entry 2001562

Structure parameters

• Chemical name: 2-(α-hydroxybenzyl)-methyl-8-azabicyclo[3.2.1]octan-3-one
• Formula: C15 H19 N O2
• Calculated formula: C15 H19 N O2
• SMILES: [C@H]12[C@H](C(=O)C[C@H](CC1)N2C)[C@H](c1ccccc1)O.[C@@H]12[C@@H](C(=O)C[C@@H](CC1)N2C)[C@@H](c1ccccc1)O
• Title of publication: Structure of 2-(α-hydroxybenzyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• Authors of publication: Li, J.; Quail, J. W.; Zheng, G. Z.; Majewski, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1410 - 1412
• a: 8.1213 ± 0.0007 Å
• b: 17.514 ± 0.003 Å
• c: 18.903 ± 0.003 Å
• α: 90 ± 0.01°
• β: 90 ± 0.009°
• γ: 90 ± 0.01°
• Cell volume: 2688.7 ± 0.7 ų
• Cell temperature: 287 K
• Ambient diffraction temperature: 287 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for all reflections: 2.219
• Goodness-of-fit parameter for significantly intense reflections: 2.619
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No