Information card for entry 2006077

Structure parameters

• Chemical name: 4-(1,7,8,9,10,10-Hexachloro-3,5-dioxo-4-aza-tricyclo-[5.2.1.0^2,6^]dec-8- en-4-yl-butyracid
• Formula: C20 H17 Cl6 N O4
• Calculated formula: C20 H17 Cl6 N O4
• SMILES: C(=O)(CCCN1C(=O)[C@H]2[C@]3(C(=C([C@@]([C@H]2C1=O)(C3(Cl)Cl)Cl)Cl)Cl)Cl)O.c1(ccccc1)C
• Title of publication: 4-(1,7,8,9,10,10-Hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]dec-8-en-4-yl)butyric Acid Toluene Solvate
• Authors of publication: Bartkowska, B.; Bohnen, F. M.; Krüger, C.; Maier, W. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 521 - 522
• a: 8.766 ± 0.002 Å
• b: 10.759 ± 0.002 Å
• c: 13.158 ± 0.002 Å
• α: 105.084 ± 0.011°
• β: 104.568 ± 0.012°
• γ: 97.278 ± 0.01°
• Cell volume: 1134.9 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.134
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No