Information card for entry 2242173

Structure parameters

• Chemical name: Dimethyl 4-ethyl-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
• Formula: C20 H24 N2 O4
• Calculated formula: C20 H24 N2 O4
• SMILES: O=C(OC)C1Cc2c(CCCN(C=1C(=O)OC)CC)[nH]c1ccccc21
• Title of publication: Ring-expansion synthesis and crystal structure of dimethyl 4-ethyl-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
• Authors of publication: Nguyen, Van Tuyen; Sorokina, Elena A.; Listratova, Anna V.; Voskressensky, Leonid G.; Lobanov, Nikolai N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 338 - 340
• a: 8.59 ± 0.0017 Å
• b: 10.45 ± 0.002 Å
• c: 20.67 ± 0.004 Å
• α: 90°
• β: 98.45 ± 0.03°
• γ: 90°
• Cell volume: 1835.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes