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Information card for entry 2238773
Preview
| Coordinates | 2238773.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(1,3-Diphenylpropan-2-yl)-4-methyl-6-phenylisoxazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one |
|---|---|
| Formula | C27 H23 N3 O2 |
| Calculated formula | C27 H23 N3 O2 |
| SMILES | O=c1n(nc(c2c1noc2C(Cc1ccccc1)Cc1ccccc1)C)c1ccccc1 |
| Title of publication | 3-(1,3-Diphenylpropan-2-yl)-4-methyl-6-phenylisoxazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one |
| Authors of publication | Campana, Charles F.; Mirzaei, Joseph; Koerner, Chris; Gates, Christina; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1680 - o1681 |
| a | 7.5163 ± 0.0004 Å |
| b | 9.6774 ± 0.0005 Å |
| c | 15.9053 ± 0.0008 Å |
| α | 86.798 ± 0.001° |
| β | 83.512 ± 0.001° |
| γ | 69.385 ± 0.001° |
| Cell volume | 1075.75 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238773.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. |
2238773.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238773.cif |
| 91189 | 2013-12-09 | cif/ Adding structures of 2238773 via cif-deposit CGI script. |
2238773.cif |
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