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Information card for entry 2234770
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| Coordinates | 2234770.cif |
|---|---|
| Structure factors | 2234770.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine |
|---|---|
| Formula | C14 H15 Br N2 O2 |
| Calculated formula | C14 H15 Br N2 O2 |
| SMILES | COc1cc(CNc2ccc(cn2)Br)ccc1OC |
| Title of publication | 5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine |
| Authors of publication | Li, Jie; Lu, Lin-Yan; Shen, Wang-Xing; Shi, Jian-You |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1405 |
| a | 6.3202 ± 0.0002 Å |
| b | 13.794 ± 0.0004 Å |
| c | 15.8582 ± 0.0006 Å |
| α | 90° |
| β | 100.961 ± 0.004° |
| γ | 90° |
| Cell volume | 1357.31 ± 0.08 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (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 2/23/47. |
2234770.cif 2234770.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. |
2234770.cif 2234770.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234770.cif 2234770.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. | 2234770.cif 2234770.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234770.cif 2234770.hkl |
| 60270 | 2012-06-14 | cif/ Adding structures of 2234770 via cif-deposit CGI script. |
2234770.cif |
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Users of the data should acknowledge the original authors of the
structural data.