Information card for entry 7223593

Structure parameters

• Formula: C20 H14 Cl N O4
• Calculated formula: C20 H14 Cl N O4
• SMILES: Clc1ccc(Cn2cc3c4c(OC(=O)c3c2C(=O)OC)cccc4)cc1
• Title of publication: Three-Component Reaction between Substituted 2-(2-Nitrovinyl)-phenols, Acetylenedicarboxylate and Amines: Diversity-Oriented Synthesis of Novel Pyrrolo[3,4-c]coumarins
• Authors of publication: Wang, Cunde; Xue, Shuwen; Yao, Juan; Liu, Jiaming; Wang, Lizhong; Liu, Xinyu
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.9547 ± 0.0015 Å
• b: 8.5268 ± 0.0016 Å
• c: 14.076 ± 0.003 Å
• α: 85.276 ± 0.005°
• β: 82.284 ± 0.005°
• γ: 63.553 ± 0.005°
• Cell volume: 846.8 ± 0.3 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: 0.104
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No