Information card for entry 8104621

Structure parameters

• Formula: C21 H20 F N3 O6 S
• Calculated formula: C21 H20 F N3 O6 S
• Title of publication: The crystal structure of 1-[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]-N-methylmethanaminium 3-carboxyprop-2-enoate, C21H20FN3O6S
• Authors of publication: Gong, Yi-Xia; Geng, Yi-Ding; Zhou, Shu-Jing; Wang, Gui-Yan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 911 - 913
• a: 7.8502 ± 0.0004 Å
• b: 7.9892 ± 0.0004 Å
• c: 34.9707 ± 0.0019 Å
• α: 90°
• β: 92.5 ± 0.001°
• γ: 90°
• Cell volume: 2191.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No