Information card for entry 2004558

Structure parameters

• Chemical name: 1,1'-(2,2-Dimethyl-1,3-propanedioyl)-5,5,5',5'-tetramethyl- bis-(1H-pyrrole)-2,2'(5H,5'H)-dione
• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• SMILES: C(C)(C(=O)N1C(=O)C=CC1(C)C)(C)C(=O)N1C(=O)C=CC1(C)C
• Title of publication: 1,3-Bis(2,5-dihydro-5,5-dimethyl-2-oxo-1-pyrrolyl)-2,2-dimethyl-1,3-propanedione
• Authors of publication: Kopf, J.; Wrobel, M. N.; Margaretha, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 672 - 674
• a: 10.882 ± 0.001 Å
• b: 10.367 ± 0.001 Å
• c: 15.778 ± 0.001 Å
• α: 90°
• β: 99.39 ± 0.01°
• γ: 90°
• Cell volume: 1756.1 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.1297
• Goodness-of-fit parameter for all reflections: 1.115
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No