Information card for entry 2203052

Structure parameters

• Chemical name: Diethyl 7-oxo-3-(pyrrolidin-1-yl)cycloocta-2,8-diene-1,2-dicarboxylate
• Formula: C18 H25 N O5
• Calculated formula: C18 H25 N O5
• SMILES: O=C(OCC)C1=C(N2CCCC2)CCCC(=O)C=C1C(=O)OCC
• Title of publication: Diethyl 7-oxo-3-(pyrrolidin-1-yl)cycloocta-2,8-diene-1,2-dicarboxylate
• Authors of publication: Tuncer Hökelek; Ayşe Uzgören; Yavuz Ergün; Nazan Tunoğlu; Gürol Okay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o48 - o50
• a: 16.387 ± 0.0016 Å
• b: 9.5645 ± 0.0012 Å
• c: 11.3393 ± 0.0019 Å
• α: 90°
• β: 82.044 ± 0.01°
• γ: 90°
• Cell volume: 1760.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes