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Information card for entry 7200565
Preview
Coordinates | 7200565.cif |
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Original paper (by DOI) | HTML |
Common name | N-(2-hydroxyethyl)-6-nitro-2-oxo-2H-chromene-3-carboxamide hydrate |
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Chemical name | N-(2-hydroxyethyl)-6-nitro-2-oxo-2H-chromene-3-carboxamide hydrate |
Formula | C12 H12 N2 O7 |
Calculated formula | C12 H12 N2 O7 |
SMILES | o1c(=O)c(cc2cc(N(=O)=O)ccc12)C(=O)NCCO.O |
Title of publication | Competition between OH⋯O and multiple halogen‒dipole interactions on the formation of intramolecular three-centred hydrogen bond in 3-acyl coumarins |
Authors of publication | Santos-Contreras, Rocío J.; Martínez-Martínez, Francisco J.; Mancilla-Margalli, N. Alejandra; Peraza-Campos, Ana L.; Morín-Sánchez, Luis M.; García-Báez, Efrén V.; Padilla-Martínez, Itzia I. |
Journal of publication | CrystEngComm |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 7 |
Pages of publication | 1451 |
a | 5.0399 ± 0.0013 Å |
b | 8.901 ± 0.002 Å |
c | 14.031 ± 0.004 Å |
α | 94.044 ± 0.004° |
β | 91.533 ± 0.004° |
γ | 90.092 ± 0.004° |
Cell volume | 627.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0602 |
Residual factor for significantly intense reflections | 0.0537 |
Weighted residual factors for significantly intense reflections | 0.1267 |
Weighted residual factors for all reflections included in the refinement | 0.1304 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.243 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7200565.html
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Users of the data should acknowledge the original authors of the
structural data.