Information card for entry 4028806

Structure parameters

• Formula: C26 H19.5 Br2 N2 O
• Calculated formula: C26 H20 Br2 N2 O
• SMILES: Brc1ccc([C@@H]2[C@H](C(=O)Nc3c4ncccc4ccc3)[C@H](c3ccc(Br)cc3)C2)cc1
• 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: 10.3801 ± 0.0004 Å
• b: 15.2819 ± 0.0005 Å
• c: 15.5503 ± 0.0006 Å
• α: 90.655 ± 0.002°
• β: 90.471 ± 0.002°
• γ: 95.063 ± 0.002°
• Cell volume: 2456.82 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No