Information card for entry 2212219

Structure parameters

• Chemical name: 2,3,4-Trichloro-6-(diethylamino)-9-oxo-9H-xanthene-1-carboxylic acid methanol solvate
• Formula: C19 H18 Cl3 N O5
• Calculated formula: C19 H18 Cl3 N O5
• SMILES: Clc1c(Cl)c(Cl)c(c2c1oc1c(c2=O)ccc(N(CC)CC)c1)C(=O)O.OC
• Title of publication: 2,3,4-Trichloro-6-(diethylamino)-9-oxo-9<i>H</i>-xanthene-1-carboxylic acid methanol solvate
• Authors of publication: Zhang, Hai-Feng; Sun, Bao-Sheng; Zhao, Xin-Hua; Yan, Fan-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o863 - o864
• a: 8.5125 ± 0.0012 Å
• b: 10.0649 ± 0.0014 Å
• c: 12.4028 ± 0.0017 Å
• α: 105.305 ± 0.005°
• β: 95.552 ± 0.009°
• γ: 101.563 ± 0.006°
• Cell volume: 991.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes