Information card for entry 2204075

Structure parameters

• Chemical name: Ethyl 9-amino-7-(4-methoxyphenyl)-7H-pyrano[3,2-c]coumarin-8-carboxylate
• Formula: C22 H19 N O6
• Calculated formula: C22 H19 N O6
• SMILES: O1c2c3ccccc3oc(=O)c2C(C(=C1N)C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Ethyl 9-amino-7-(4-methoxyphenyl)-7<i>H</i>-pyrano[3,2-<i>c</i>]coumarin-8-carboxylate
• Authors of publication: Jing Wang; Daqing Shi; Xiangshan Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1401 - o1402
• a: 7.649 ± 0.001 Å
• b: 9.332 ± 0.001 Å
• c: 14.725 ± 0.002 Å
• α: 74.34 ± 0.01°
• β: 75.77 ± 0.01°
• γ: 71.16 ± 0.01°
• Cell volume: 943.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes