Information card for entry 7154200

Structure parameters

• Formula: C21 H27 Cl O5
• Calculated formula: C21 H27 Cl O5
• SMILES: Clc1cc2[C@@H](C3CCCCC3)[C@](C(=O)Oc2cc1)(C(=O)C)OOC(C)(C)C.Clc1cc2[C@H](C3CCCCC3)[C@@](C(=O)Oc2cc1)(C(=O)C)OOC(C)(C)C
• 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: 17.6306 ± 0.0004 Å
• b: 6.5284 ± 0.0002 Å
• c: 18.1875 ± 0.0004 Å
• α: 90°
• β: 96.701 ± 0.001°
• γ: 90°
• Cell volume: 2079.07 ± 0.09 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: 0.0484
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No