Information card for entry 1554484

Structure parameters

• Formula: C11 H9 F O2
• Calculated formula: C11 H9 F O2
• SMILES: c1(cc(cc2cc(ccc12)O)OC)F
• Title of publication: One-pot synthesis of 2-naphthols from nitrones and MBH adducts via decarboxylative N–O bond cleavage
• Authors of publication: Han, Sang Hoon; Pandey, Ashok Kumar; Lee, Heeyoung; Kim, Saegun; Kang, Dahye; Jung, Young Hoon; Kim, Hyung Sik; Hong, Sungwoo; Kim, In Su
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3210
• a: 4.9693 ± 0.0003 Å
• b: 5.8579 ± 0.0003 Å
• c: 31.3863 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 913.64 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No