Information card for entry 7242037

Structure parameters

• Chemical name: 4'-(3,5-difluorophenyl)-2-phenyl-4'H-spiro[indole-3,5'-isoxazole]
• Formula: C22 H14 F2 N2 O
• Calculated formula: C22 H14 F2 N2 O
• Title of publication: Preparation of spiro[indole-3,5′-isoxazoles] via Grignard conjugate addition/spirocyclization sequence
• Authors of publication: Aksenov, Alexander V.; Aksenov, Dmitrii A.; Aksenov, Nicolai A.; Skomorokhov, Anton A.; Aleksandrova, Elena V.; Rubin, Michael
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 1783 - 1793
• a: 20.4243 ± 0.0004 Å
• b: 15.3838 ± 0.0002 Å
• c: 11.4158 ± 0.0002 Å
• α: 90°
• β: 103.358 ± 0.0018°
• γ: 90°
• Cell volume: 3489.85 ± 0.11 ų
• Cell temperature: 104 ± 6 K
• Ambient diffraction temperature: 104 ± 6 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No