Information card for entry 7118053

Structure parameters

• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: c1(cc2c(cccc2)oc1=O)C1CCCCCCC1
• Title of publication: Oxidant controlled regioselective mono- and di-functionalization reactions of coumarins.
• Authors of publication: Banerjee, Arghya; Santra, Sourav Kumar; Khatun, Nilufa; Ali, Wajid; Patel, Bhisma K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 84
• Pages of publication: 15422 - 15425
• a: 6.7321 ± 0.0003 Å
• b: 9.372 ± 0.0004 Å
• c: 11.4758 ± 0.0005 Å
• α: 95.498 ± 0.003°
• β: 99.49 ± 0.003°
• γ: 104.725 ± 0.003°
• Cell volume: 683.45 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No