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Information card for entry 2235029
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| Coordinates | 2235029.cif |
|---|---|
| Structure factors | 2235029.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(5-Bromo-1-benzofuran-2-yl)ethanone |
|---|---|
| Formula | C10 H7 Br O2 |
| Calculated formula | C10 H7 Br O2 |
| SMILES | Brc1ccc2oc(cc2c1)C(=O)C |
| Title of publication | 1-(5-Bromo-1-benzofuran-2-yl)ethanone |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1682 |
| a | 10.8301 ± 0.0002 Å |
| b | 7.463 ± 0.0001 Å |
| c | 21.7213 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1755.62 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2235029.cif 2235029.hkl |
| 181272 | 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 2/23/50. |
2235029.cif 2235029.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. |
2235029.cif 2235029.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235029.cif 2235029.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. | 2235029.cif 2235029.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235029.cif 2235029.hkl |
| 61677 | 2012-07-05 | cif/ Adding structures of 2235029 via cif-deposit CGI script. |
2235029.cif |
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Users of the data should acknowledge the original authors of the
structural data.