Information card for entry 2203979

Structure parameters

• Chemical name: (1α,2β,5β,6α)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
• Formula: C10 H12 Cl2 O4
• Calculated formula: C10 H12 Cl2 O4
• SMILES: Cl[C@@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)C=C[C@H]1Cl.Cl[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)C=C[C@@H]1Cl
• Title of publication: (1α,2β,5β,6α)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
• Authors of publication: Sema Öztürk; Mehmet Akkurt; Arif Baran; Hasan Seçen; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1322 - o1324
• a: 7.427 ± 0.0006 Å
• b: 21.6166 ± 0.0015 Å
• c: 8.3108 ± 0.0007 Å
• α: 90°
• β: 115.768 ± 0.006°
• γ: 90°
• Cell volume: 1201.59 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0651
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No