Information card for entry 8101942

Structure parameters

• Chemical name: methylammonium 4',7-dimethoxyisoflavone-3'-sulfonate monohydrate
• Formula: C18 H21 N O8 S
• Calculated formula: C18 H21 N O8 S
• SMILES: o1cc(c(=O)c2ccc(OC)cc12)c1cc(S(=O)(=O)[O-])c(OC)cc1.[NH3+]C.O
• Title of publication: Crystal structure of methylammonium 4',7-dimethoxy-isoflavone-3'-sulfonate monohydrate, (CH~3~NH~3~)(C~17~H~13~O~4~SO~3~) · H~2~O
• Authors of publication: He, Y.; Cheng, X.-L.; Chang, Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 105 - 106
• a: 21.069 ± 0.005 Å
• b: 11.494 ± 0.003 Å
• c: 7.9961 ± 0.0018 Å
• α: 90°
• β: 97.257 ± 0.003°
• γ: 90°
• Cell volume: 1920.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No