Information card for entry 4028805

Structure parameters

• Formula: C26 H20 Cl2 N2 O
• Calculated formula: C26 H20 Cl2 N2 O
• SMILES: Clc1ccc([C@@H]2C(C(=O)Nc3c4c(cccn4)ccc3)[C@H](c3ccc(Cl)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: 5.07 ± 0.006 Å
• b: 12.757 ± 0.015 Å
• c: 33.28 ± 0.04 Å
• α: 90°
• β: 89.95 ± 0.016°
• γ: 90°
• Cell volume: 2152 ± 4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2297
• Weighted residual factors for all reflections included in the refinement: 0.3104
• 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