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Information card for entry 2242060
Preview
Coordinates | 2242060.cif |
---|---|
Structure factors | 2242060.hkl |
Original IUCr paper | HTML |
Chemical name | Ethyl 4-nitro-1-(4-pentynyl)-1<i>H</i>-pyrrole-2-carboxylate |
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Formula | C12 H14 N2 O4 |
Calculated formula | C12 H14 N2 O4 |
SMILES | O=C(OCC)c1n(cc(N(=O)=O)c1)CCCC#C |
Title of publication | Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders |
Authors of publication | Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 254 - 259 |
a | 7.8839 ± 0.0004 Å |
b | 16.1443 ± 0.0007 Å |
c | 10.2058 ± 0.0005 Å |
α | 90° |
β | 104.472 ± 0.005° |
γ | 90° |
Cell volume | 1257.78 ± 0.11 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0588 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0885 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
193932 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 2242059, 2242060, 2242061, 2242062 via cif-deposit CGI script. |
2242060.cif 2242060.hkl |
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Users of the data should acknowledge the original authors of the
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