Information card for entry 2202955

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: O(C(=O)C1=C(N2CCCC2)CCCC(=O)C=C1C(=O)OC)C
• Title of publication: Dimethyl 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: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1220 - o1222
• a: 9.3947 ± 0.0018 Å
• b: 14.195 ± 0.003 Å
• c: 11.7723 ± 0.0011 Å
• α: 90°
• β: 99.213 ± 0.012°
• γ: 90°
• Cell volume: 1549.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes