Information card for entry 3000217

Structure parameters

• Common name: Sofosbuvir, L-proline
• Formula: C27 H38 F N4 O11 P
• Calculated formula: C27 H33 F N4 O11 P
• Title of publication: Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal
• Authors of publication: Brázda, Petr; Palatinus, Lukáš; Babor, Martin
• Journal of publication: Science
• Year of publication: 2019
• Journal volume: 364
• Journal issue: 6441
• Pages of publication: 667 - 669
• a: 5.34 Å
• b: 19.53 Å
• c: 29.98 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.62 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1623
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for significantly intense reflections: 3.01
• Goodness-of-fit parameter for all reflections included in the refinement: 2.4
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No