Information card for entry 4023998

Structure parameters

• Formula: C20 H30 N2 O12
• Calculated formula: C20 H30 N2 O12
• SMILES: O(C(=O)[C@@H](C[C@@]1(C(=O)OC)N2[C@@](OC1)(C)[C@@](OC)(OC2=O)C)N1[C@@](O)(C)[C@](OC1=O)(OC)C)C
• Title of publication: Role of the Countercation in Diastereoselective Alkylations of Pyramidalized Bicyclic Serine Enolates. An Easy Approach to α-Benzylserine
• Authors of publication: Gonzalo Jiménez-Osés; Carlos Aydillo; Jesús H. Busto; María M. Zurbano; Jesús M. Peregrina; Alberto Avenoza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5399 - 5402
• a: 9.3175 ± 0.0003 Å
• b: 11.1152 ± 0.0003 Å
• c: 11.2197 ± 0.0004 Å
• α: 90°
• β: 93.417 ± 0.0015°
• γ: 90°
• Cell volume: 1159.91 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No