Information card for entry 4028810

Structure parameters

• Formula: C17 H14 Cl2 O2
• Calculated formula: C17 H14 Cl2 O2
• SMILES: Clc1ccc(cc1)[C@@H]1[C@H]([C@H](c2ccc(Cl)cc2)C1)C(=O)O
• Title of publication: Direct Bis-Arylation of Cyclobutanecarboxamide via Double C-H Activation: An Auxiliary-Aided Diastereoselective Pd-Catalyzed Access to Trisubstituted Cyclobutane Scaffolds Having Three Contiguous Stereocenters and an All-cis Stereochemistry
• Authors of publication: Ramarao Parella; Bojan Gopalakrishnan; Srinivasarao Arulananda Babu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11911 - 11934
• a: 30.2766 ± 0.0012 Å
• b: 10.3252 ± 0.0004 Å
• c: 19.7855 ± 0.0006 Å
• α: 90°
• β: 92.296 ± 0.002°
• γ: 90°
• Cell volume: 6180.2 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No