Information card for entry 2216248

Structure parameters

• Chemical name: Ethyl 6-ethoxy-10-(3-methoxypropyl)-9-methyl-11-thioxo-8-oxa-10,12- diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
• Formula: C20 H28 N2 O5 S
• Calculated formula: C20 H28 N2 O5 S
• SMILES: S=C1N([C@@]2(Oc3c([C@H](N1)[C@@H]2C(=O)OCC)cccc3OCC)C)CCCOC.S=C1N([C@]2(Oc3c([C@@H](N1)[C@H]2C(=O)OCC)cccc3OCC)C)CCCOC
• Title of publication: Ethyl 6-ethoxy-10-(3-methoxypropyl)-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-triene-13-carboxylate
• Authors of publication: Konovalova, I. S.; Zaremba, O. V.; Kovalenko, S. S.; Chernykh, V. P.; Kovalenko, S. M.; Baumer, V. N.; Shishkin, O. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4906 - o4906
• a: 9.7612 ± 0.0016 Å
• b: 10.3405 ± 0.0017 Å
• c: 12.309 ± 0.002 Å
• α: 107.354 ± 0.013°
• β: 109.709 ± 0.013°
• γ: 100.096 ± 0.012°
• Cell volume: 1062.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes