Information card for entry 1551557

Structure parameters

• Chemical name: 4,6-dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione
• Formula: C25 H23 Cl3 N4 O2
• Calculated formula: C25 H23 Cl3 N4 O2
• SMILES: Clc1c(Cl)ccc(N2CCN(CN3C(=O)c4c(n(c(c4C3=O)C)c3cccc(Cl)c3)C)CC2)c1
• Title of publication: Crystal Structure of 4,6-Dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-<i>c</i>]pyrrole-1,3(<i>2H,5H</i>)-dione
• Authors of publication: REDZICKA, Aleksandra; SZCZUKOWSKI, Lukasz; KOCHEL, Andrzej
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 55
• a: 27.741 ± 0.003 Å
• b: 9.89 ± 0.002 Å
• c: 17.904 ± 0.003 Å
• α: 90°
• β: 103.47 ± 0.02°
• γ: 90°
• Cell volume: 4777 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No