Information card for entry 4028809

Structure parameters

• Formula: C21 H24 Cl2 N2 O
• Calculated formula: C21 H24 Cl2 N2 O
• SMILES: CN(CCNC(=O)C1[C@@H](c2ccc(cc2)Cl)C[C@H]1c1ccc(cc1)Cl)C
• 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: 9.4784 ± 0.0008 Å
• b: 9.4781 ± 0.0007 Å
• c: 46.173 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4148.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No