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Information card for entry 2239869
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| Coordinates | 2239869.cif |
|---|---|
| Structure factors | 2239869.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide |
|---|---|
| Formula | C22 H19 N O2 S |
| Calculated formula | C22 H19 N O2 S |
| SMILES | s1c2c(c(C(=O)c3ccccc3)c1NC(=O)c1ccccc1)CCCC2 |
| Title of publication | Crystal structure of <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Yamuna, Thammarse S.; Byrappa, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o951 - o952 |
| a | 13.5223 ± 0.0004 Å |
| b | 6.23222 ± 0.00015 Å |
| c | 22.2941 ± 0.0006 Å |
| α | 90° |
| β | 106.15 ± 0.003° |
| γ | 90° |
| Cell volume | 1804.67 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239869.cif 2239869.hkl |
| 181317 | 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 2/23/98. |
2239869.cif 2239869.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. |
2239869.cif 2239869.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239869.cif 2239869.hkl |
| 121851 | 2014-08-10 | cif/ hkl/ Adding structures of 2239869 via cif-deposit CGI script. |
2239869.cif 2239869.hkl |
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Users of the data should acknowledge the original authors of the
structural data.