Information card for entry 2217248

Structure parameters

• Chemical name: (<i>R</i>)-2-{2-[(<i>S</i>)-(2'-Benzoyloxy-1,1'-binaphthyl-2- yl)oxycarbonylamino]-3-phenylpropanamidomethyl}pyridinium picrate acetone solvate
• Formula: C52 H42 N6 O13
• Calculated formula: C52 H42 N6 O13
• SMILES: [nH+]1c(cccc1)CNC(=O)[C@H](NC(=O)Oc1c(c2c(cccc2)cc1)c1c(OC(=O)c2ccccc2)ccc2c1cccc2)Cc1ccccc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(C)C
• Title of publication: (<i>R</i>)-2-{2-[(<i>S</i>)-(2'-Benzoyloxy-1,1'-binaphthyl-2-yl)oxycarbonylamino]-3-phenylpropanamidomethyl}pyridinium picrate acetone solvate
• Authors of publication: Streinz, Ludvík; Hartvich, Petr; Ondráček, Jan; Šimek, Petr; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o326 - o327
• a: 8.5021 ± 0.0019 Å
• b: 10.6178 ± 0.0019 Å
• c: 51.189 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4621 ± 1.6 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0869
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes