Information card for entry 4033702

Structure parameters

• Formula: C9 H9 Cl3 O4
• Calculated formula: C9 H9 Cl3 O4
• SMILES: ClC1(Cl)[C@]2(C(Cl)[C@@]1(C2)C(=O)OC)C(=O)OC
• Title of publication: Bridge-Chlorinated Bicyclo[1.1.1]pentane-1,3-dicarboxylic Acids.
• Authors of publication: Kaleta, Jiří; Rončević, Igor; Císařová, Ivana; Dračínský, Martin; Šolínová, Veronika; Kašička, Václav; Michl, Josef
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2448 - 2461
• a: 6.0545 ± 0.0005 Å
• b: 12.2773 ± 0.0011 Å
• c: 15.7597 ± 0.0013 Å
• α: 90°
• β: 91.388 ± 0.004°
• γ: 90°
• Cell volume: 1171.12 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No