Information card for entry 7121515

Structure parameters

• Formula: C17 H21 F2 N O4
• Calculated formula: C17 H21 F2 N O4
• Title of publication: Minimising conformational bias in fluoroprolines through vicinal difluorination.
• Authors of publication: Hofman, Gert-Jan; Ottoy, Emile; Light, Mark E.; Kieffer, Bruno; Kuprov, Ilya; Martins, Jose C.; Sinnaeve, Davy; Linclau, Bruno
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 40
• Pages of publication: 5118 - 5121
• a: 9.3962 ± 0.0003 Å
• b: 10.839 ± 0.0003 Å
• c: 33.4374 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3405.45 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No