Information card for entry 2200622

Structure parameters

• Chemical name: (2S*, 3R*, 4S*, 5R*)-3-(S*-1-benzyloxyethyl)-4-methyl-4-nitro-5- phenylproline methyl ester
• Formula: C22 H26 N2 O5
• Calculated formula: C22 H26 N2 O5
• SMILES: O=N(=O)[C@]1([C@@H]([C@H](N[C@@H]1c1ccccc1)C(=O)OC)[C@@H](OCc1ccccc1)C)C.O=N(=O)[C@@]1([C@H]([C@@H](N[C@H]1c1ccccc1)C(=O)OC)[C@H](OCc1ccccc1)C)C
• Title of publication: (2<i>S</i>*,3<i>R</i>*,4<i>S</i>*,5<i>R</i>*)-3-(<i>S</i>*-1-Benzyloxyethyl)-4-methyl-4-nitro-5-phenylproline methyl ester
• Authors of publication: Linden, Anthony; Ayerbe, Mirari; Arrieta, Ana; Zubia, Aizpea; Vivanco, Silvia; Erquicia, Edurne; Aldaba, Eneko; Cossío, Fernando P.; Lecea, Begoña
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1123 - o1125
• a: 9.245 ± 0.002 Å
• b: 8.4082 ± 0.0017 Å
• c: 26.633 ± 0.0015 Å
• α: 90°
• β: 94.802 ± 0.011°
• γ: 90°
• Cell volume: 2063 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes