Information card for entry 2201740

Structure parameters

• Chemical name: 1'-(2-Carboxyethyl)-3',3'-dimethyl-6,8-dinitrospiro[2H-1-benzopyran- 2,2'(2H)-indole] bis(dimethylformamide) solvate
• Formula: C27 H33 N5 O9
• Calculated formula: C27 H33 N5 O9
• SMILES: N1(\C(=C\C=C2C(=O)C(=CC(=C\2)N(=O)=O)N(=O)=O)C(c2ccccc12)(C)C)CCC(=O)O.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: 3-{2-[2-(3,5-Dinitro-2-oxidophenyl)ethyl]-3,3-dimethyl-3<i>H</i>-indol-1-ium-1-yl}propanoic acid bis(dimethylformamide) solvate
• Authors of publication: Zou, Wuxin; Chen, Peili; Gao, Yu; Meng, Jiben
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o337 - o339
• a: 10.633 ± 0.004 Å
• b: 12.078 ± 0.004 Å
• c: 12.262 ± 0.004 Å
• α: 113.266 ± 0.006°
• β: 95.167 ± 0.006°
• γ: 95.326 ± 0.006°
• Cell volume: 1426.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1593
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes