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Information card for entry 2231336
Preview
| Coordinates | 2231336.cif |
|---|---|
| Structure factors | 2231336.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-4-{[(3-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene)(phenyl)methyl]aminomethyl}benzyl)amino](phenyl)methylidene}- 1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C42 H36 N6 O2 |
| Calculated formula | C42 H36 N6 O2 |
| SMILES | CC1=NN(C(=O)/C1=C(c1ccccc1)\NCc1cccc(c1)CN/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1ccccc1)c1ccccc1 |
| Title of publication | 3-Methyl-4-{[(3-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]aminomethyl}benzyl)amino](phenyl)methylidene}-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Cai, Hong-Xin; Wu, Wei-Na; Li, Xiao-Xia; Wang, Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2015 |
| a | 26.4648 ± 0.0005 Å |
| b | 14.3131 ± 0.0003 Å |
| c | 9.5492 ± 0.0002 Å |
| α | 90° |
| β | 96.766 ± 0.001° |
| γ | 90° |
| Cell volume | 3591.98 ± 0.13 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 | 0.1084 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| 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 |
|---|---|---|---|
| 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. |
2231336.cif 2231336.hkl |
| 181235 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13. |
2231336.cif 2231336.hkl |
| 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. |
2231336.cif 2231336.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231336.cif 2231336.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231336.cif 2231336.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231336.cif 2231336.hkl |
| 27253 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231336 via cif-deposit CGI script. |
2231336.cif |
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Users of the data should acknowledge the original authors of the
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