Information card for entry 8106323

Structure parameters

• Formula: C18 H15 Cl2 N O5
• Calculated formula: C18 H15 Cl2 N O5
• SMILES: NC1=C(C(=O)OCC)C(c2c(O1)cc(oc2=O)C)c1c(Cl)cccc1Cl
• Title of publication: Crystal structure of ethyl 2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano [4,3-b]pyran-3-carboxylate, C18H15Cl2NO5
• Authors of publication: Li, Jing-Yao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 857 - 858
• a: 7.423 ± 0.005 Å
• b: 27.798 ± 0.003 Å
• c: 9.55 ± 0.002 Å
• α: 90°
• β: 117.62 ± 0.04°
• γ: 90°
• Cell volume: 1746 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No