Information card for entry 7228311

Structure parameters

• Formula: C9 H7 Cl5 O
• Calculated formula: C9 H7 Cl5 O
• SMILES: ClC1=C(Cl)[C@]2(Cl)[C@@H]3COC[C@@H]3[C@@]1(Cl)C2Cl
• Title of publication: Reductive dechlorination of endosulfan isomers and its metabolites by zero-valent metals: reaction mechanism and degradation products
• Authors of publication: Singh, Swatantra P.; Bose, Purnendu
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 44
• Pages of publication: 27668
• a: 8.481 ± 0.005 Å
• b: 16.522 ± 0.006 Å
• c: 8.732 ± 0.005 Å
• α: 90°
• β: 104.838 ± 0.005°
• γ: 90°
• Cell volume: 1182.8 ± 1.1 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: 0.1716
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No