Information card for entry 2201655

Structure parameters

• Chemical name: 4,7-dichlorotricyclo[3.1.1.0^3,6^]heptane-2-carboxylic acid
• Formula: C8 H8 Cl2 O2
• Calculated formula: C8 H8 Cl2 O2
• SMILES: C(=O)(O)C1[C@H]2C3[C@@H]1[C@H](Cl)C3[C@@H]2Cl
• Title of publication: 4,7-Dichlorotricyclo[3.1.1.0^3,6^]heptane-2-carboxylic acid
• Authors of publication: Richard Gilardi; Ray J. Butcher; A. Bashir-Hashemi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o860 - o861
• a: 21.497 ± 0.007 Å
• b: 9.036 ± 0.003 Å
• c: 10.084 ± 0.003 Å
• α: 90°
• β: 114.673 ± 0.006°
• γ: 90°
• Cell volume: 1780 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No