Information card for entry 7154198

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: [C@H]1([C@@](C(=O)Oc2c1cccc2)(C#N)OOC(C)(C)C)C1CCCCC1.[C@@H]1([C@](C(=O)Oc2c1cccc2)(C#N)OOC(C)(C)C)C1CCCCC1
• Title of publication: Copper(i)-promoted cycloalkylation-peroxidation of unactivated alkenes via sp(3) C-H functionalisation.
• Authors of publication: Banerjee, Arghya; Santra, Sourav Kumar; Mishra, Aniket; Khatun, Nilufa; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1307 - 1312
• a: 9.6382 ± 0.0007 Å
• b: 12.519 ± 0.0009 Å
• c: 16.1542 ± 0.0012 Å
• α: 90°
• β: 101.439 ± 0.002°
• γ: 90°
• Cell volume: 1910.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No