Information card for entry 4033296

Structure parameters

• Formula: C22 H21 Cl O5 S
• Calculated formula: C22 H21 Cl O5 S
• SMILES: C1(C(CC=C1C(=O)c1ccc(cc1)Cl)c1cccs1)(C(=O)OCC)C(=O)OCC
• Title of publication: Lewis Acid-Mediated Ring-Opening Reactions of trans-2-Aroyl-3-styryl-cyclopropane-1,1-dicarboxylates: Access to Cyclopentenes and E,E-1,3-Dienes.
• Authors of publication: Thangamani, Murugesan; Kannupal, Srinivasan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.2076 ± 0.0009 Å
• b: 21.487 ± 0.002 Å
• c: 11.6395 ± 0.0013 Å
• α: 90°
• β: 90.207 ± 0.004°
• γ: 90°
• Cell volume: 2052.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No