Information card for entry 4028811

Structure parameters

• Formula: C27 H22 Br2 N2 O
• Calculated formula: C27 H22 Br2 N2 O
• SMILES: Brc1ccc([C@@H]2C(C(=O)N(c3c4ncccc4ccc3)C)[C@H](c3ccc(Br)cc3)C2)cc1.Brc1ccc([C@H]2C(C(=O)N(c3c4ncccc4ccc3)C)[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: 8.7708 ± 0.0006 Å
• b: 30.023 ± 0.002 Å
• c: 9.596 ± 0.0006 Å
• α: 90°
• β: 109.811 ± 0.003°
• γ: 90°
• Cell volume: 2377.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0986
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No