Information card for entry 1546677

Structure parameters

• Chemical name: 5-Fluoro-1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>S</i>,9<i>R</i>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
• Formula: C23 H25 F N4 O7
• Calculated formula: C23 H25 F N4 O7
• SMILES: Fc1cc2c(N(C(=O)C2=O)Cc2nnn(c2)C[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]23)(C)C)(C)C)cc1
• Title of publication: 5-Fluoro-1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>S</i>,9<i>R</i>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
• Authors of publication: Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; El Hadrami, El Mestafa; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170739
• a: 11.1688 ± 0.0002 Å
• b: 9.0576 ± 0.0002 Å
• c: 11.9237 ± 0.0002 Å
• α: 90°
• β: 106.77 ± 0.001°
• γ: 90°
• Cell volume: 1154.93 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes