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Information card for entry 2236818
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| Coordinates | 2236818.cif |
|---|---|
| Structure factors | 2236818.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid |
|---|---|
| Formula | C18 H15 Br Cl N O2 |
| Calculated formula | C18 H15 Br Cl N O2 |
| SMILES | Brc1ccc2n(c(c(c2c1)CC(=O)O)C)Cc1cc(Cl)ccc1 |
| Title of publication | 2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid |
| Authors of publication | Elkady, Mahmoud; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3396 |
| a | 8.5386 ± 0.0011 Å |
| b | 10.0157 ± 0.001 Å |
| c | 11.0821 ± 0.0012 Å |
| α | 109.221 ± 0.008° |
| β | 106.229 ± 0.009° |
| γ | 101.886 ± 0.009° |
| Cell volume | 811.52 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236818.cif 2236818.hkl |
| 201979 | 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. |
2236818.cif 2236818.hkl |
| 181290 | 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 2/23/68. |
2236818.cif 2236818.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. |
2236818.cif 2236818.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236818.cif 2236818.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. | 2236818.cif 2236818.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236818.cif 2236818.hkl |
| 71068 | 2013-01-18 | cif/ Adding structures of 2236818 via cif-deposit CGI script. |
2236818.cif |
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Users of the data should acknowledge the original authors of the
structural data.