Information card for entry 4027244

Structure parameters

• Formula: C21 H30 F2 N2 O5
• Calculated formula: C21 H30 F2 N2 O5
• Title of publication: Synthesis of 5-Fluoro- and 5-Hydroxymethanoprolines via Lithiation of N-BOC-methanopyrrolidines. Constrained Cγ-Exo and Cγ-Endo Flp and Hyp Conformer Mimics
• Authors of publication: Grant R. Krow; Matthew D. Shoulders; Ramakrishna Edupuganti; Deepa Gandla; Fang Yu; Philip E. Sonnet; Matthew Sender; Amit Choudhary; Charles DeBrosse; Charles W. Ross; Patrick Carroll; Ronald T. Raines
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5331 - 5344
• a: 20.464 ± 0.003 Å
• b: 6.1223 ± 0.0009 Å
• c: 19.024 ± 0.003 Å
• α: 90°
• β: 114.916 ± 0.006°
• γ: 90°
• Cell volume: 2161.6 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.3161
• Weighted residual factors for all reflections included in the refinement: 0.3533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No