Information card for entry 2201338

Structure parameters

• Common name: (+)-Escholinine perchlorate
• Formula: C21 H26 Cl N O8
• Calculated formula: C21 H26 Cl N O8
• SMILES: Cl(=O)(=O)(=O)[O-].[C@@H]1(Cc2cc(OC)c(OC)cc2)[N+](C)(C)CCc2cc3OCOc3cc12
• Title of publication: (+)-Escholinine perchlorate
• Authors of publication: Nečas, Marek; Dostál, Jiří; Slavík, Jiří
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1023 - o1024
• a: 7.45 ± 0.001 Å
• b: 17.01 ± 0.003 Å
• c: 9.038 ± 0.002 Å
• α: 90°
• β: 114.32 ± 0.03°
• γ: 90°
• Cell volume: 1043.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes