Information card for entry 2204126

Structure parameters

• Chemical name: (1α,2β,3α,6β)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
• Formula: C10 H12 Cl2 O4
• Calculated formula: C10 H12 Cl2 O4
• SMILES: Cl[C@@H]1C=C[C@@H](Cl)[C@H](OC(=O)C)[C@H]1OC(=O)C
• Title of publication: (1α,2β,3α,6β)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
• Authors of publication: Mehmet Akkurt; Sema Öztürk; Arif Baran; Hasan Seçen; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1453 - o1455
• a: 7.8525 ± 0.0007 Å
• b: 7.8036 ± 0.0005 Å
• c: 20.4482 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.02 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No