Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241714
Preview
Coordinates | 2241714.cif |
---|---|
Structure factors | 2241714.hkl |
Original paper (by DOI) | HTML |
Chemical name | 6-Methoxy-<i>N</i>-(3-methoxyphenyl)-2-oxo-2<i>H</i>-chromene-3-carboxamide |
---|---|
Formula | C18 H15 N O5 |
Calculated formula | C18 H15 N O5 |
SMILES | o1c(=O)c(cc2cc(OC)ccc12)C(=O)Nc1cc(OC)ccc1 |
Title of publication | Crystal structures of three 6-substituted coumarin-3-carboxamide derivatives |
Authors of publication | Gomes, Lígia R.; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 7 |
Pages of publication | 926 - 932 |
a | 6.7722 ± 0.0005 Å |
b | 8.3098 ± 0.0007 Å |
c | 14.4202 ± 0.0013 Å |
α | 91.874 ± 0.007° |
β | 100.009 ± 0.007° |
γ | 113.042 ± 0.007° |
Cell volume | 730.84 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0935 |
Residual factor for significantly intense reflections | 0.071 |
Weighted residual factors for significantly intense reflections | 0.1414 |
Weighted residual factors for all reflections included in the refinement | 0.1518 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
183351 (current) | 2016-06-11 | cif/ hkl/ Adding structures of 2241712, 2241713, 2241714 via cif-deposit CGI script. |
2241714.cif 2241714.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.