Information card for entry 8105613

Structure parameters

• Formula: C19 H23 N O12 S
• Calculated formula: C19 H23 N O12 S
• SMILES: c1(ccc2c(c1C[NH2+]CCC(=O)O)OC=C(C2=O)c1cc(c(cc1)O)S(=O)(=O)[O-])O.O.O.O
• Title of publication: Synthesis and crystal structure of 5-(8-(((2-carboxyethyl)ammonio)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxybenzenesulfonate trihydrate, C19H23NO12S
• Authors of publication: Chen, Hai-Lin; Yin, Xiu-Ju
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 265 - 267
• a: 8.3926 ± 0.0009 Å
• b: 9.0469 ± 0.0006 Å
• c: 15.3442 ± 0.0015 Å
• α: 78.195 ± 0.007°
• β: 74.352 ± 0.009°
• γ: 70.169 ± 0.008°
• Cell volume: 1047.08 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No