Information card for entry 7131172

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: c1(ccccc1)C1(C(CCO1)O)c1ccccc1
• Title of publication: Catalyst-free diazo cross-coupling to access useful 3(2<i>H</i>)-furanone derivatives.
• Authors of publication: Sasane, Amit Vijay; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 8
• Pages of publication: 1086 - 1089
• a: 11.41961 ± 0.00018 Å
• b: 5.65053 ± 0.00012 Å
• c: 19.2947 ± 0.0003 Å
• α: 90°
• β: 101.764 ± 0.0017°
• γ: 90°
• Cell volume: 1218.88 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No