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Information card for entry 2017990
Preview
| Coordinates | 2017990.cif |
|---|---|
| Structure factors | 2017990.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl 2-(4-bromophenyl)-1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)- 1<i>H</i>-benzimidazole-5-carboxylate |
|---|---|
| Formula | C22 H21 Br N4 O2 |
| Calculated formula | C22 H21 Br N4 O2 |
| SMILES | n1(c(nc2cc(ccc12)C(=O)OC)c1ccc(Br)cc1)c1n[nH]c(c1)C(C)(C)C |
| Title of publication | Methyl 2-(4-bromophenyl)-1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)-1<i>H</i>-benzimidazole-5-carboxylate: a hydrogen-bonded chain of edge-fused centrosymmetric rings |
| Authors of publication | Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o64 - o66 |
| a | 8.1296 ± 0.0015 Å |
| b | 22.187 ± 0.003 Å |
| c | 11.152 ± 0.003 Å |
| α | 90° |
| β | 102.222 ± 0.018° |
| γ | 90° |
| Cell volume | 1965.9 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017990.cif 2017990.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017990.cif 2017990.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017990.cif 2017990.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017990.cif 2017990.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017990.cif 2017990.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. | 2017990.cif 2017990.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017990.cif 2017990.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017990.cif 2017990.hkl |
| 12325 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2017990 via cif-deposit CGI script. |
2017990.cif |
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Users of the data should acknowledge the original authors of the
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