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Information card for entry 2240115
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| Coordinates | 2240115.cif |
|---|---|
| Structure factors | 2240115.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-({[(Morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate |
|---|---|
| Formula | C20 H19 N O4 S2 |
| Calculated formula | C20 H19 N O4 S2 |
| SMILES | S(C(=S)N1CCOCC1)CC(=O)c1cccc(OC(=O)c2ccccc2)c1 |
| Title of publication | Crystal structure of 3-({[(morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate |
| Authors of publication | Ambekar, Sachin P.; Mahesh Kumar, K.; Shirahatti, Arun Kumar M.; Kotresh, O.; Anil Kumar, G. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 400 - 402 |
| a | 19.5521 ± 0.0007 Å |
| b | 5.3649 ± 0.0002 Å |
| c | 18.5142 ± 0.0006 Å |
| α | 90° |
| β | 101.816 ± 0.002° |
| γ | 90° |
| Cell volume | 1900.9 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240115.cif 2240115.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240115.cif 2240115.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240115.cif 2240115.hkl |
| 125897 | 2014-10-26 | cif/ hkl/ Adding structures of 2240115 via cif-deposit CGI script. |
2240115.cif 2240115.hkl |
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Users of the data should acknowledge the original authors of the
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