Information card for entry 2012378

Structure parameters

• Chemical name: 2,3,5,6,7,8-Hexahydro-3-(2-hydroxy-1-methylpropyl)-6,8-methano-7,7,8a- trimethyl-5H-1,4-benzoxazin-2-one
• Formula: C16 H25 N O3
• Calculated formula: C16 H25 N O3
• SMILES: O[C@@H]([C@@H]([C@H]1N=C2[C@](OC1=O)([C@@H]1C[C@H](C2)C1(C)C)C)C)C
• Title of publication: Full stereochemical understanding in a new (2<i>R</i>,3<i>R</i>,4<i>R</i>)-4-hydroxyisoleucine synthesis
• Authors of publication: Rolland, Marc; Kassem, Tarek; Rolland, Valérie; Martinez, Jean
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1415 - 1417
• a: 10.2905 ± 0.0003 Å
• b: 11.8864 ± 0.0005 Å
• c: 12.8317 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.54 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes