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Information card for entry 2228464
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| Coordinates | 2228464.cif |
|---|---|
| Structure factors | 2228464.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-bromomethyl-6,7-dimethyl-2H-chromen-2-one |
|---|---|
| Chemical name | 4-Bromomethyl-7,8-dimethylcoumarin |
| Formula | C12 H11 Br O2 |
| Calculated formula | C12 H11 Br O2 |
| SMILES | c1(c(ccc2c1oc(=O)cc2CBr)C)C |
| Title of publication | 4-Bromomethyl-7,8-dimethylcoumarin |
| Authors of publication | Gowda, Ramakrishna; Gowda, K.V. Arjuna; Basanagouda, Mahantesha; Kulkarni, Manohar V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3352 |
| a | 18.5025 ± 0.0014 Å |
| b | 9.8785 ± 0.0007 Å |
| c | 13.1639 ± 0.001 Å |
| α | 90° |
| β | 118.908 ± 0.002° |
| γ | 90° |
| Cell volume | 2106.3 ± 0.3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228464.cif 2228464.hkl |
| 181205 | 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 2/22/84. |
2228464.cif 2228464.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. |
2228464.cif 2228464.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228464.cif 2228464.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. | 2228464.cif 2228464.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228464.cif 2228464.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228464.cif 2228464.hkl |
| 5790 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228462, 2228463, 2228464, 2228465, 2228466, 2228467, 2228468, 2228469, 2228470, 2228471 via cif-deposit CGI script. |
2228464.cif |
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Users of the data should acknowledge the original authors of the
structural data.