Information card for entry 4033697

Structure parameters

• Formula: C7 H7 Cl O4
• Calculated formula: C7 H7 Cl O4
• SMILES: ClC1C2(CC1(C2)C(=O)O)C(=O)O
• 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: 8.6589 ± 0.0004 Å
• b: 10.155 ± 0.0006 Å
• c: 9.1765 ± 0.0005 Å
• α: 90°
• β: 95.413 ± 0.002°
• γ: 90°
• Cell volume: 803.3 ± 0.07 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: 0.037
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No