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Information card for entry 2240268
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| Coordinates | 2240268.cif |
|---|---|
| Structure factors | 2240268.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-{1-[2-(Carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate |
|---|---|
| Formula | C17 H17 N3 O2 S |
| Calculated formula | C17 H17 N3 O2 S |
| SMILES | Cc1ccc(cc1)C(=O)Oc1ccc(cc1)/C(=N/NC(=S)N)C |
| Title of publication | Crystal structure of (<i>E</i>)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate |
| Authors of publication | Mani, Karthik Ananth; Viswanathan, Vijayan; Narasimhan, S.; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o43 - o44 |
| a | 8.068 ± 0.005 Å |
| b | 14.037 ± 0.005 Å |
| c | 15.221 ± 0.005 Å |
| α | 99.801 ± 0.005° |
| β | 96.04 ± 0.005° |
| γ | 98.533 ± 0.005° |
| Cell volume | 1664.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240268.cif 2240268.hkl |
| 181322 | 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 2/24/02. |
2240268.cif 2240268.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. |
2240268.cif 2240268.hkl |
| 128703 | 2014-12-14 | cif/ hkl/ Adding structures of 2240268 via cif-deposit CGI script. |
2240268.cif 2240268.hkl |
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Users of the data should acknowledge the original authors of the
structural data.