Information card for entry 2238808

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-(6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate
• Formula: C40 H47 F N2 O5
• Calculated formula: C40 H47 F N2 O5
• SMILES: O=C(OC(C)(C)C)C[C@@H]1C[C@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C
• Title of publication: <i>tert</i>-Butyl 2-(6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate
• Authors of publication: Wu, Ya-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1621
• a: 13.439 ± 0.003 Å
• b: 15.636 ± 0.003 Å
• c: 18.644 ± 0.004 Å
• α: 90°
• β: 108.6 ± 0.03°
• γ: 90°
• Cell volume: 3713.1 ± 1.5 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: 0.1243
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No