Information card for entry 2238293

Structure parameters

• Chemical name: Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate
• Formula: C26 H22 N2 O5
• Calculated formula: C26 H22 N2 O5
• SMILES: CCOC(=O)Cn1c2ccccc2c2c(c1=O)c1ccc3c(n1c2C(=O)OCC)cccc3
• Title of publication: Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate
• Authors of publication: Meng, Qing-Hua; Wu, Ya-Nan; Jiang, Ke; Liu, Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1130
• a: 8.4 ± 0.0017 Å
• b: 11.008 ± 0.002 Å
• c: 12.304 ± 0.003 Å
• α: 74.33 ± 0.03°
• β: 75.38 ± 0.03°
• γ: 86.18 ± 0.03°
• Cell volume: 1060 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes