Information card for entry 2229738

Structure parameters

• Chemical name: <i>rac</i>-2-<i>tert</i>-Butyl-2,4,5,6,6-pentachlorocyclohex-3-en-1-one
• Formula: C10 H11 Cl5 O
• Calculated formula: C10 H11 Cl5 O
• SMILES: Cl[C@]1(C(=O)C(Cl)(Cl)[C@H](Cl)C(=C1)Cl)C(C)(C)C.Cl[C@@]1(C(=O)C(Cl)(Cl)[C@@H](Cl)C(=C1)Cl)C(C)(C)C
• Title of publication: <i>rac</i>-2-<i>tert</i>-Butyl-2,4,5,6,6-pentachlorocyclohex-3-en-1-one
• Authors of publication: Maharramov, Abel M.; Allahverdiyev, Mirza A.; Mammadov, Elmar Y.; Askerova, Ayten R.; Rashidov, Bahruz A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o881
• a: 6.9466 ± 0.0007 Å
• b: 15.7237 ± 0.0015 Å
• c: 12.1785 ± 0.0013 Å
• α: 90°
• β: 94.903 ± 0.005°
• γ: 90°
• Cell volume: 1325.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0383
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes