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Information card for entry 2225445
Preview
| Coordinates | 2225445.cif |
|---|---|
| Structure factors | 2225445.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{[(Cyclohexyloxy)carbonyl]oxy}ethyl 3-{[2'-(2-ethyl-2<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-2-oxo-2,3-dihydro-1<i>H</i>-benzimidazole-4-carboxylate |
|---|---|
| Formula | C33 H34 N6 O6 |
| Calculated formula | C33 H34 N6 O6 |
| SMILES | O(C1CCCCC1)C(=O)OC(OC(=O)c1cccc2[nH]c(=O)n(c12)Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)C |
| Title of publication | 1-{[(Cyclohexyloxy)carbonyl]oxy}ethyl 3-{[2'-(2-ethyl-2<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-2-oxo-2,3-dihydro-1<i>H</i>-benzimidazole-4-carboxylate |
| Authors of publication | Mohan, A.; Ramesh, P.; Saravanan, D.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o998 |
| a | 16.377 ± 0.0007 Å |
| b | 8.5928 ± 0.0004 Å |
| c | 43.7733 ± 0.0019 Å |
| α | 90° |
| β | 91.15 ± 0.001° |
| γ | 90° |
| Cell volume | 6158.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181175 (current) | 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 2/22/54. |
2225445.cif 2225445.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. |
2225445.cif 2225445.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2225445.cif 2225445.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225445.cif 2225445.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. | 2225445.cif 2225445.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225445.cif 2225445.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225445.cif 2225445.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225445.cif 2225445.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225445.cif |
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