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Information card for entry 2238644
Preview
| Coordinates | 2238644.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-{[1-(3,11-Dimethyl-4-methylene-10-oxo-1-phenyl-4,5,10,11-tetrahydro-1<i>H</i>-benzo[<i>b</i>]pyrazolo[3,4-<i>f</i>][1,5]diazocin-5-yl)ethylidene]amino}-<i>N</i>-methyl-<i>N</i>-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)benzamide |
|---|---|
| Formula | C40 H36 N8 O2 |
| Calculated formula | C40 H36 N8 O2 |
| SMILES | Cc1nn(c(c1)N(C(=O)c1ccccc1/N=C(/N1c2ccccc2C(=O)N(c2c(C1=C)c(C)nn2c1ccccc1)C)C)C)c1ccccc1 |
| Title of publication | (<i>E</i>)-2-{[1-(3,11-Dimethyl-4-methylene-10-oxo-1-phenyl-4,5,10,11-tetrahydro-1<i>H</i>-benzo[<i>b</i>]pyrazolo[3,4-<i>f</i>][1,5]diazocin-5-yl)ethylidene]amino}-<i>N</i>-methyl-<i>N</i>-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)benzamide |
| Authors of publication | Meneghetti, Fiorella; Maggio, Benedetta |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1583 |
| a | 13.148 ± 0.005 Å |
| b | 28.64 ± 0.007 Å |
| c | 9.757 ± 0.004 Å |
| α | 90° |
| β | 100.19 ± 0.02° |
| γ | 90° |
| Cell volume | 3616 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238644.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238644.cif |
| 89590 | 2013-11-06 | cif/ Adding structures of 2238644 via cif-deposit CGI script. |
2238644.cif |
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Users of the data should acknowledge the original authors of the
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