Information card for entry 2011219

Structure parameters

• Formula: C16 H23 N O4
• Calculated formula: C16 H23 N O4
• SMILES: O1C(=O)[C@H](N=C2[C@]1([C@@H]1C[C@H](C2)C1(C)C)C)[C@](O)(C(=O)C)C
• Title of publication: Two key chiral intermediates in a new 4-hydroxyisoleucine synthesis
• Authors of publication: Kassem, Tarek; Rolland, Valérie; Martinez, Jean; Rolland, Marc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1037 - 1039
• a: 11.0434 ± 0.0005 Å
• b: 11.0028 ± 0.0003 Å
• c: 12.746 ± 0.0006 Å
• α: 90 ± 0.001°
• β: 90 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 1548.75 ± 0.11 ų
• Cell temperature: 298 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 significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.319
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes