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Information card for entry 2237325
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| Coordinates | 2237325.cif |
|---|---|
| Structure factors | 2237325.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-{5-Ethoxycarbonyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>- benzimidazol-2-yl}benzoic acid |
|---|---|
| Formula | C24 H25 N3 O5 |
| Calculated formula | C24 H25 N3 O5 |
| SMILES | CCOC(=O)c1ccc2c(c1)nc(n2CCCN1CCCC1=O)c1cccc(c1)C(=O)O |
| Title of publication | 3-{5-Ethoxycarbonyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-benzimidazol-2-yl}benzoic acid |
| Authors of publication | Yoon, Yeong Keng; Ali, Mohamed Ashraf; Tan, Soo Choon; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o304 |
| a | 9.3097 ± 0.0003 Å |
| b | 24.8252 ± 0.0007 Å |
| c | 9.6761 ± 0.0003 Å |
| α | 90° |
| β | 112.322 ± 0.001° |
| γ | 90° |
| Cell volume | 2068.71 ± 0.11 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.119 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237325.cif 2237325.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. |
2237325.cif 2237325.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. | 2237325.cif 2237325.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237325.cif 2237325.hkl |
| 75336 | 2013-03-09 | cif/ Adding structures of 2237325 via cif-deposit CGI script. |
2237325.cif |
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Users of the data should acknowledge the original authors of the
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