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Information card for entry 2244160
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| Coordinates | 2244160.cif |
|---|---|
| Structure factors | 2244160.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-({4-[(4-Cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate |
|---|---|
| Formula | C35 H22 Cl N O7 |
| Calculated formula | C35 H22 Cl N O7 |
| SMILES | O(Cc1ccccc1)c1ccc(C(=O)Oc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(C#N)cc4)cc3)ccc2)cc1Cl |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate |
| Authors of publication | Selvanandan, S.; Anil kumar, H.; Srinivasa, H. T.; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 8.0202 ± 0.0001 Å |
| b | 9.8474 ± 0.0002 Å |
| c | 19.4712 ± 0.0004 Å |
| α | 95.422 ± 0.001° |
| β | 94.693 ± 0.001° |
| γ | 103.857 ± 0.001° |
| Cell volume | 1477.66 ± 0.05 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277748 (current) | 2022-09-09 | cif/ hkl/ Adding structures of 2244160 via cif-deposit CGI script. |
2244160.cif 2244160.hkl |
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Users of the data should acknowledge the original authors of the
structural data.