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Information card for entry 2244178
Preview
Coordinates | 2244178.cif |
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Structure factors | 2244178.hkl |
Original IUCr paper | HTML |
Chemical name | 1-Benzoyl-4-(4-nitrophenyl)piperazine |
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Formula | C17 H17 N3 O3 |
Calculated formula | C17 H17 N3 O3 |
SMILES | O=C(N1CCN(CC1)c1ccc(N(=O)=O)cc1)c1ccccc1 |
Title of publication | Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine and 1-(4-bromobenzoyl)-4-phenylpiperazine at 90K |
Authors of publication | Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 10 |
a | 18.7779 ± 0.0004 Å |
b | 10.0699 ± 0.0002 Å |
c | 15.7288 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2974.18 ± 0.1 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0286 |
Residual factor for significantly intense reflections | 0.0279 |
Weighted residual factors for significantly intense reflections | 0.0742 |
Weighted residual factors for all reflections included in the refinement | 0.0748 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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278105 (current) | 2022-09-23 | cif/ hkl/ Adding structures of 2244178, 2244179 via cif-deposit CGI script. |
2244178.cif 2244178.hkl |
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