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Information card for entry 2238047
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| Coordinates | 2238047.cif |
|---|---|
| Structure factors | 2238047.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Bromophenyl)-2-methylamino-3-nitro-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one |
|---|---|
| Formula | C16 H15 Br N2 O4 |
| Calculated formula | C15.999 H14.994 Br N2 O4 |
| Title of publication | 4-(4-Bromophenyl)-2-methylamino-3-nitro-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one |
| Authors of publication | Narayanan, P.; Kamalraja, Jayabal; Perumal, Paramasivam T.; Sethusankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o931 - o932 |
| a | 8.1114 ± 0.0009 Å |
| b | 10.853 ± 0.0013 Å |
| c | 18.222 ± 0.002 Å |
| α | 90° |
| β | 94.399 ± 0.006° |
| γ | 90° |
| Cell volume | 1599.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.079 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (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 2/23/80. |
2238047.cif 2238047.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. |
2238047.cif 2238047.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. |
2238047.cif 2238047.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238047.cif 2238047.hkl |
| 86757 | 2013-07-11 | cif/ Adding structures of 2238047 via cif-deposit CGI script. |
2238047.cif |
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Users of the data should acknowledge the original authors of the
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