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Information card for entry 1559541
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| Coordinates | 1559541.cif |
|---|---|
| Structure factors | 1559541.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3,5-dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine |
|---|---|
| Formula | C18 H18 N4 O6 |
| Calculated formula | C18 H18 N4 O6 |
| SMILES | N1(CCN(CC1)c1c(cccc1)OC)C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O |
| Title of publication | 1-(3,5-Dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine |
| Authors of publication | Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | x201523 |
| a | 25.348 ± 0.002 Å |
| b | 7.3059 ± 0.0005 Å |
| c | 19.347 ± 0.001 Å |
| α | 90° |
| β | 94.19 ± 0.006° |
| γ | 90° |
| Cell volume | 3573.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259214 (current) | 2020-11-21 | cif/ hkl/ Adding structures of 1559541 via cif-deposit CGI script. |
1559541.cif 1559541.hkl |
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Users of the data should acknowledge the original authors of the
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