Information card for entry 2018459

Structure parameters

• Chemical name: poly[[diaqua((2<i>S</i>,3<i>R</i>,4<i>S</i>)-3-ethenyl-2-(β-D- glucopyranosyloxy)-4-{[(1<i>S</i>)-2,3,4,9-tetrahydro-1<i>H</i>- pyrido[3,4-<i>b</i>]indol-2-ium-1-yl]methyl}-3,4-dihydro-2<i>H</i>- pyran-5-carboxylate)sodium] chloride monohydrate]
• Formula: C26 H38 Cl N2 Na O12
• Calculated formula: C26 H38 Cl N2 Na O12
• SMILES: [Na+].[Cl-].O.O.O.O1C=C([C@@H](C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C=C)C(=O)[O-]
• Title of publication: Absolute configuration of strictosidinic acid
• Authors of publication: de Castro, Rosane; da Matos, Carolina; Nascimento, Cláudia A. do; Oliveira, Cecília M. A.; Kato, Lucília; Lião, Luciano M.; Sabino, José R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m94 - m96
• a: 7.6419 ± 0.0004 Å
• b: 16.2205 ± 0.0008 Å
• c: 23.4299 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2904.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes