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Information card for entry 2229511
Preview
| Coordinates | 2229511.cif |
|---|---|
| Structure factors | 2229511.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,3-Dibromo-3-(5-nitro-2-furyl)-1-phenylpropan-1-one |
|---|---|
| Formula | C13 H9 Br2 N O4 |
| Calculated formula | C13 H9 Br2 N O4 |
| Title of publication | 2,3-Dibromo-3-(5-nitro-2-furyl)-1-phenylpropan-1-one |
| Authors of publication | Shahani, Tara; Fun, Hoong-Kun; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o546 |
| a | 8.6939 ± 0.0007 Å |
| b | 8.7834 ± 0.0008 Å |
| c | 10.4722 ± 0.0009 Å |
| α | 89.334 ± 0.002° |
| β | 69.846 ± 0.002° |
| γ | 68.114 ± 0.002° |
| Cell volume | 690.32 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.33 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229511.cif 2229511.hkl |
| 181216 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229511.cif 2229511.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229511.cif 2229511.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229511.cif 2229511.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229511.cif 2229511.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229511.cif 2229511.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229511.cif 2229511.hkl |
| 17571 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229511 via cif-deposit CGI script. |
2229511.cif |
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Users of the data should acknowledge the original authors of the
structural data.