Information card for entry 2242376

Structure parameters

• Chemical name: Dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
• Formula: C20 H23 F N2 O4
• Calculated formula: C20 H23 F N2 O4
• SMILES: Fc1ccc2[nH]c3CCCN(C(=C(Cc3c2c1)C(=O)OC)C(=O)OC)CC
• Title of publication: Design of new anti-Alzheimer drugs: ring-expansion synthesis and synchrotron X-ray diffraction study of dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
• Authors of publication: Toze, Flavien A. A.; Listratova, Anna V.; Voskressensky, Leonid G.; Chernikova, Natalia Yu.; Lobanov, Nikolai N.; Bilyachenko, Alexey N.; Dorovatovskii, Pavel V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 298 - 301
• a: 8.4632 ± 0.0017 Å
• b: 10.993 ± 0.002 Å
• c: 20.52 ± 0.004 Å
• α: 90°
• β: 99.6 ± 0.03°
• γ: 90°
• Cell volume: 1882.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes