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Information card for entry 2235468
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| Coordinates | 2235468.cif |
|---|---|
| Structure factors | 2235468.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetrahydro-1-benzothiophene- 3-carboxylate |
|---|---|
| Formula | C17 H18 N2 O3 S |
| Calculated formula | C17.004 H18.009 N2 O3 S |
| Title of publication | Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Authors of publication | Mukhtar, Asma; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Sajid, Naveed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2041 |
| a | 8.5604 ± 0.0006 Å |
| b | 9.3481 ± 0.0007 Å |
| c | 11.7443 ± 0.001 Å |
| α | 105.121 ± 0.003° |
| β | 99.748 ± 0.002° |
| γ | 110.806 ± 0.003° |
| Cell volume | 811.59 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235468.cif 2235468.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. |
2235468.cif 2235468.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235468.cif 2235468.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. | 2235468.cif 2235468.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235468.cif 2235468.hkl |
| 63937 | 2012-08-10 | cif/ Adding structures of 2235468 via cif-deposit CGI script. |
2235468.cif |
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Users of the data should acknowledge the original authors of the
structural data.