Information card for entry 2222695

Structure parameters

• Chemical name: 2-{(<i>E</i>)-[1-(2-Hydroxyethyl)-3,3-dimethyl-3<i>H</i>-indol-1-ium-2- yl]vinyl}-6-hydroxymethyl-4-nitrophenolate dihydrate
• Formula: C21 H26 N2 O7
• Calculated formula: C21 H26 N2 O7
• SMILES: N1(c2ccccc2C(C)(C)/C1=C\C=C1\C=C(N(=O)=O)C=C(C1=O)CO)CCO.O.O
• Title of publication: 2-{(<i>E</i>)-[1-(2-Hydroxyethyl)-3,3-dimethyl-3<i>H</i>-indol-1-ium-2-yl]vinyl}-6-hydroxymethyl-4-nitrophenolate dihydrate
• Authors of publication: Rodriguez, Mark A.; O'Bryan, Greg; Andrzejewski, William J.; McElhanon, James R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1906 - o1907
• a: 7.377 ± 0.002 Å
• b: 8.868 ± 0.002 Å
• c: 16.817 ± 0.005 Å
• α: 94.603 ± 0.005°
• β: 101.639 ± 0.006°
• γ: 102.14 ± 0.007°
• Cell volume: 1044.8 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1343
• 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: Yes