Information card for entry 1508259

Structure parameters

• Formula: C12 H8 Cl2 O4
• Calculated formula: C12 H8 Cl2 O4
• SMILES: Clc1c(Cl)cc2c(C(=O)OC\2=C\C(=O)OCC)c1
• Title of publication: C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.
• Authors of publication: Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 29
• Pages of publication: 7718 - 7725
• a: 20.363 ± 0.003 Å
• b: 9.604 ± 0.0017 Å
• c: 13.438 ± 0.003 Å
• α: 90°
• β: 114.767 ± 0.004°
• γ: 90°
• Cell volume: 2386.3 ± 0.8 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No