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Information card for entry 2228977
Preview
| Coordinates | 2228977.cif |
|---|---|
| Structure factors | 2228977.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-<i>N</i>-[5-Bromo-2-(4-methylanilino)-3<i>H</i>-indol-3- ylidene]-4-methylaniline oxide |
|---|---|
| Formula | C22 H18 Br N3 O |
| Calculated formula | C22 H18 Br N3 O |
| SMILES | c1cc(C)ccc1Nc1c(c2cc(ccc2n1)Br)=N(c1ccc(C)cc1)=O |
| Title of publication | (<i>Z</i>)-<i>N</i>-[5-Bromo-2-(4-methylanilino)-3<i>H</i>-indol-3-ylidene]-4-methylaniline oxide |
| Authors of publication | Asgri, Davood; Ghanbari, Mohammad; Mehrdad, Morteza; Jadidi, Khosrow; Khavasi, Hamid Reza |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o350 |
| a | 7.8676 ± 0.0004 Å |
| b | 8.9748 ± 0.0004 Å |
| c | 14.1353 ± 0.0007 Å |
| α | 83.09 ± 0.004° |
| β | 74.363 ± 0.004° |
| γ | 69.776 ± 0.004° |
| Cell volume | 901.49 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228977.cif 2228977.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228977.cif 2228977.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228977.cif 2228977.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228977.cif 2228977.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. | 2228977.cif 2228977.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228977.cif 2228977.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228977.cif 2228977.hkl |
| 11995 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228977 via cif-deposit CGI script. |
2228977.cif |
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Users of the data should acknowledge the original authors of the
structural data.