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Information card for entry 2204948
Preview
Coordinates | 2204948.cif |
---|---|
Structure factors | 2204948.hkl |
Original IUCr paper | HTML |
Common name | Methyl 2-amino-4-(4-chlorophenyl)-4H-pyrano[3,2-c]coumarin-3-carboxylate N,N-dimethylformamide solvate |
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Chemical name | methyl 2-amino-4-(4-chlorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate N,N-dimethylformamide solvate |
Formula | C23 H21 Cl N2 O6 |
Calculated formula | C23 H21 Cl N2 O6 |
SMILES | Clc1ccc(C2C(=C(Oc3c2c(=O)oc2ccccc32)N)C(=O)OC)cc1.O=CN(C)C |
Title of publication | Methyl 2-amino-4-(4-chlorophenyl)-4<i>H</i>-pyrano[3,2-<i>c</i>]coumarin-3-carboxylate <i>N</i>,<i>N</i>-dimethylformamide solvate |
Authors of publication | Daqing Shi; Nan Wu; Qiya Zhuang; Yong Zhang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 1 |
Pages of publication | o87 - o89 |
a | 7.5757 ± 0.0005 Å |
b | 12.7812 ± 0.0004 Å |
c | 12.9142 ± 0.0008 Å |
α | 62.186 ± 0.005° |
β | 89.802 ± 0.008° |
γ | 74.08 ± 0.006° |
Cell volume | 1052.09 ± 0.12 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 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 | 0.0419 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0987 |
Weighted residual factors for all reflections included in the refinement | 0.102 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2204948.html
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Users of the data should acknowledge the original authors of the
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