Information card for entry 2007834

Structure parameters

• Formula: C11 H13 Cl3 O4
• Calculated formula: C11 H13 Cl3 O4
• SMILES: ClC(Cl)(Cl)[C@@H]1OC(=O)[C@@]2([C@H]1C2(C)C)C(=O)OCC.ClC(Cl)(Cl)[C@H]1OC(=O)[C@]2([C@@H]1C2(C)C)C(=O)OCC
• Title of publication: A Bicyclic Cyclopropane Carboxylic Acid Lactone from a Solid‒Liquid PTC Reaction
• Authors of publication: Zsolt Böcskei; Zoltán Hell; Zoltán Finta; László Töke; Kálmán Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1694 - 1695
• a: 6.291 ± 0.002 Å
• b: 11.009 ± 0.002 Å
• c: 20.185 ± 0.0011 Å
• α: 90°
• β: 93.939 ± 0.011°
• γ: 90°
• Cell volume: 1394.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.1896
• Weighted residual factors for significantly intense reflections: 0.1399
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No