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Information card for entry 1549066
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| Coordinates | 1549066.cif |
|---|---|
| Structure factors | 1549066.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide |
|---|---|
| Formula | C15 H21 N3 O2 S |
| Calculated formula | C15 H21 N3 O2 S |
| SMILES | S=C(NNC(=O)c1c(OC)cccc1)NC1CCCCC1 |
| Title of publication | 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent |
| Authors of publication | Chaurasia, Rahul; Bharti, Akhilesh; Butcher, Ray J.; Wikaira, Jan L.; Bharty, Manoj K. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180383 |
| a | 29.5823 ± 0.001 Å |
| b | 15.1971 ± 0.0008 Å |
| c | 7.4303 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3340.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206946 (current) | 2018-03-14 | cif/ hkl/ Adding structures of 1549066 via cif-deposit CGI script. |
1549066.cif 1549066.hkl |
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