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Information card for entry 2231462
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| Coordinates | 2231462.cif |
|---|---|
| Structure factors | 2231462.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 3,5-dibromo-2-diacetylaminobenzoate |
|---|---|
| Formula | C12 H11 Br2 N O4 |
| Calculated formula | C12 H11 Br2 N O4 |
| SMILES | Brc1cc(C(=O)OC)c(N(C(=O)C)C(=O)C)c(Br)c1 |
| Title of publication | Methyl 3,5-dibromo-2-diacetylaminobenzoate |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Praveen, A. S.; Yathirajan, H. S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2503 |
| a | 7.6386 ± 0.0008 Å |
| b | 8.887 ± 0.0006 Å |
| c | 10.8691 ± 0.0008 Å |
| α | 78.186 ± 0.006° |
| β | 76.155 ± 0.007° |
| γ | 82.75 ± 0.007° |
| Cell volume | 698.91 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231462.cif 2231462.hkl |
| 181236 | 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 2/23/14. |
2231462.cif 2231462.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. |
2231462.cif 2231462.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231462.cif 2231462.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. | 2231462.cif 2231462.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231462.cif 2231462.hkl |
| 27587 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231462 via cif-deposit CGI script. |
2231462.cif |
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Users of the data should acknowledge the original authors of the
structural data.