Information card for entry 2013416

Structure parameters

• Chemical name: (2'R,3'R,5'R,2S,3S)-3-bromomethyl-3-hydroxy-2-[(2'-hydroxy-2',6',6'- trimethylbicyclo[3.1.1]hept-3'-ylidene)amino]succinic acid
• Formula: C21 H34 Br N O6
• Calculated formula: C21 H34 Br N O6
• SMILES: CCOC(=O)[C@@]([C@@H](C(=O)OC(C)(C)C)/N=C1\C[C@H]2C[C@@H]([C@@]1(C)O)C2(C)C)(CBr)O
• Title of publication: An intermediate in a new synthesis approach to β-substituted β-hydroxyaspartame
• Authors of publication: Johny Wehbe; Valérie Rolland; Jean Martinez; Marc Rolland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o473 - o475
• a: 11.546 ± 0.002 Å
• b: 10.321 ± 0.003 Å
• c: 11.594 ± 0.004 Å
• α: 90°
• β: 118.031 ± 0.005°
• γ: 90°
• Cell volume: 1219.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes