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Information card for entry 7055113
Preview
| Coordinates | 7055113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2E)-N-(2-methoxyphenyl)-2-(2,3,4,4a-tetrahydro-1H-xanthen-1-ylidene)hydrazinecarbothioamide |
|---|---|
| Formula | C21 H21 N3 O2 S |
| Calculated formula | C21 H21 N3 O2 S |
| SMILES | S=C(N/N=C1/C2=Cc3c(OC2CCC1)cccc3)Nc1ccccc1OC |
| Title of publication | Me3N-promoted synthesis of 2,3,4,4a-tetrahydroxanthen-1-one: preparation of thiosemicarbazone derivatives, their solid state self-assembly and antimicrobial properties |
| Authors of publication | Hameed, Aminah; Shafiq, Zahid; Yaqub, Muhammad; Hussain, Mazhar; Hussain, Muhammad Ajaz; Afzal, Muhammad; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 12 |
| Pages of publication | 9351 |
| a | 8.1682 ± 0.0011 Å |
| b | 10.1121 ± 0.0012 Å |
| c | 12.2265 ± 0.0015 Å |
| α | 106.817 ± 0.005° |
| β | 96.61 ± 0.005° |
| γ | 94.955 ± 0.005° |
| Cell volume | 952.6 ± 0.2 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 | 0.123 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.171 |
| Weighted residual factors for all reflections included in the refinement | 0.2036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171305 (current) | 2015-12-09 | cif/ Updating files of 7055113, 7055114 Original log message: Adding full bibliography for 7055113--7055114.cif. |
7055113.cif |
| 158247 | 2015-09-23 | cif/ Adding structures of 7055113, 7055114 via cif-deposit CGI script. |
7055113.cif |
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Users of the data should acknowledge the original authors of the
structural data.