Information card for entry 1506006

Structure parameters

• Formula: C20 H26 Cl F
• Calculated formula: C20 H26 Cl F
• SMILES: c1(cc(F)cc2c(Cl)cccc12)CCCCCCCCCC
• Title of publication: Site-specific preparation of 3-fluoro-1-substituted-naphthalenes via a novel base-catalyzed cyclization reaction from (E)-monofluoroenynes.
• Authors of publication: Xu, Jianjun; Wang, Yi; Burton, Donald J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2555 - 2558
• a: 9.775 ± 0.0011 Å
• b: 11.6681 ± 0.0017 Å
• c: 16.514 ± 0.003 Å
• α: 76.168 ± 0.01°
• β: 83.721 ± 0.01°
• γ: 74.411 ± 0.01°
• Cell volume: 1759.6 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No