Information card for entry 1543018

Structure parameters

• Formula: C20 H19 Cl N2 O7
• Calculated formula: C20 H19 Cl N2 O7
• SMILES: Clc1cc(n2c(OC(=O)OCC)ccc2C2=C(OC(=O)OCC)CNC2=O)ccc1
• Title of publication: Synthesis, Characterization, and Antifungal Activity of Phenylpyrrole-Substituted Tetramic Acids Bearing Carbonates.
• Authors of publication: Xu, Wen-Qin; Chen, Min; Wang, Kun-Yao; Ren, Zheng-Jiao; Lu, Ai-Min; Yang, Chun-Long
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2016
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 355
• a: 10.044 ± 0.0009 Å
• b: 17.0692 ± 0.0018 Å
• c: 12.0304 ± 0.0012 Å
• α: 90°
• β: 95.588 ± 0.003°
• γ: 90°
• Cell volume: 2052.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1007
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No