Information card for entry 8105236

Structure parameters

• Formula: C22 H27 N O6 S
• Calculated formula: C22 H27 N O6 S
• Title of publication: Crystal structure of (E)-3-(2-(2-hydroxy-4-methoxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate monohydrate, C22H25NO5S⋅H2O
• Authors of publication: Yu, Qing; Zhang, Qi-Long; Xu, Hong; Huang, Ya-Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 615 - 616
• a: 8.8121 ± 0.0004 Å
• b: 10.6053 ± 0.0004 Å
• c: 12.7365 ± 0.0005 Å
• α: 80.943 ± 0.002°
• β: 70.89 ± 0.002°
• γ: 78.105 ± 0.002°
• Cell volume: 1095.32 ± 0.08 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 301.72 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: 0.0476
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No