Information card for entry 2243729

Structure parameters

• Chemical name: Sodium 2-[1-methyl-5-(4-methylbenzoyl)-1<i>H</i>-pyrrol-2-yl]acetate dihydrate
• Formula: C30 H36 N2 Na2 O10
• Calculated formula: C30 H36 N2 Na2 O10
• Title of publication: Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium
• Authors of publication: Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitry V.; Chuev, Vladimir P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 134 - 137
• a: 8.5404 ± 0.0008 Å
• b: 9.0144 ± 0.0009 Å
• c: 21.6217 ± 0.0019 Å
• α: 92.922 ± 0.008°
• β: 98.873 ± 0.007°
• γ: 113.038 ± 0.009°
• Cell volume: 1502.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0984
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes