Information card for entry 4033207

Structure parameters

• Formula: C18 H12 Cl N O5
• Calculated formula: C18 H12 Cl N O5
• SMILES: Clc1c([C@H]2c3c(OC[C@@H]2N(=O)=O)c2c(oc3=O)cccc2)cccc1
• Title of publication: Michael-Michael Addition Reactions Promoted by Secondary Amine-Thiourea: Stereocontrolled Construction of Barbiturate-Fused Tetrahydropyrano Scaffolds and Pyranocoumarins.
• Authors of publication: Zhang, Jing; Yin, Guohui; Du, Yuchao; Yang, Ziqi; Li, Yang; Chen, Ligong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13594 - 13601
• a: 6.9803 ± 0.0008 Å
• b: 14.8048 ± 0.0016 Å
• c: 14.8173 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.2 ± 0.3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No