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Information card for entry 2237477
Preview
Coordinates | 2237477.cif |
---|---|
Structure factors | 2237477.hkl |
Original IUCr paper | HTML |
Chemical name | 3-(4-Methoxybenzoyl)-6-nitrocoumarin |
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Formula | C17 H11 N O6 |
Calculated formula | C17 H11 N O6 |
SMILES | c12ccc(cc1cc(c(=O)o2)C(=O)c1ccc(cc1)OC)N(=O)=O |
Title of publication | 3-(4-Methoxybenzoyl)-6-nitrocoumarin |
Authors of publication | Vazquez-Rodriguez, Saleta; Uriarte, Eugenio; Santana, Lourdes |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 3 |
Pages of publication | o345 |
a | 8.875 ± 0.003 Å |
b | 17.266 ± 0.005 Å |
c | 9.174 ± 0.003 Å |
α | 90° |
β | 95.401 ± 0.015° |
γ | 90° |
Cell volume | 1399.5 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0651 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181296 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237477.cif 2237477.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237477.cif 2237477.hkl |
88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237477.cif 2237477.hkl |
88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237477.cif 2237477.hkl |
78765 | 2013-04-02 | cif/ Adding structures of 2237477 via cif-deposit CGI script. |
2237477.cif |
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Users of the data should acknowledge the original authors of the
structural data.