Information card for entry 7154199

Structure parameters

• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: o1c2c(c(c(O)c1=O)C1CCCCC1)cccc2
• 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: 5.518 ± 0.002 Å
• b: 26.082 ± 0.01 Å
• c: 8.581 ± 0.005 Å
• α: 90°
• β: 94.23 ± 0.04°
• γ: 90°
• Cell volume: 1231.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No