Information card for entry 2108678

Structure parameters

• Formula: C23 H28 F N3 O10
• Calculated formula: C23 H28 F N3 O10
• SMILES: Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1.OC(=O)c1cc(O)c(O)c(O)c1.O
• Title of publication: Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
• Authors of publication: Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 16.78184 ± 0.00017 Å
• b: 15.47624 ± 0.0002 Å
• c: 19.5982 ± 0.00018 Å
• α: 90°
• β: 105.758 ± 0.001°
• γ: 90°
• Cell volume: 4898.74 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes