Information card for entry 8106666

Structure parameters

• Chemical name: [6-methoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydronaphthalen-1(2H) -one]difluoroborane
• Formula: C13 H10 B F5 O3
• Calculated formula: C13 H10 B F5 O3
• SMILES: [O]1=C(C2=C(O[B]1(F)F)c1c(cc(OC)cc1)CC2)C(F)(F)F
• Title of publication: The crystal structure of [6-methoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydronaphthalen-1(2H)-one]difluoroborane, C13H10BF5O3
• Authors of publication: Bai, JinYuan; Hou, YanJun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 5
• Pages of publication: 755 - 756
• a: 7.737 ± 0.002 Å
• b: 7.86 ± 0.0019 Å
• c: 11.803 ± 0.003 Å
• α: 82.03 ± 0.02°
• β: 76.91 ± 0.02°
• γ: 69.69 ± 0.02°
• Cell volume: 654.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No