Information card for entry 2236927

Structure parameters

• Chemical name: Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate
• Formula: C21 H23 N O6 S
• Calculated formula: C21 H23 N O6 S
• SMILES: s1cccc1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)OCC)C#N.s1cccc1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)OCC)C#N
• Title of publication: Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate
• Authors of publication: Prabhuswamy, M.; Madan Kumar, S.; Raghavendra, K. R.; Abdoh, M. M. M.; Shashikanth, S.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3275
• a: 8.4308 ± 0.0005 Å
• b: 10.5025 ± 0.0006 Å
• c: 12.3059 ± 0.0006 Å
• α: 98.53 ± 0.002°
• β: 107.95 ± 0.002°
• γ: 97.966 ± 0.003°
• Cell volume: 1005.26 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0377
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes