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Information card for entry 2228085
Preview
| Coordinates | 2228085.cif |
|---|---|
| Structure factors | 2228085.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(<i>E</i>)-2-Bromobenzylidene]-8-(2-bromophenyl)-2-hydroxy-10-methyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one |
|---|---|
| Formula | C33 H26 Br2 N2 O2 |
| Calculated formula | C33 H26 Br2 N2 O2 |
| SMILES | Brc1ccccc1/C=C1/C(=O)[C@@]23CN(C1)[C@]1(O)[C@@]2(N(C[C@@H]3c2c(Br)cccc2)C)c2cccc3cccc1c23.Brc1ccccc1/C=C1/C(=O)[C@]23CN(C1)[C@@]1(O)[C@]2(N(C[C@H]3c2c(Br)cccc2)C)c2cccc3cccc1c23 |
| Title of publication | 5-[(<i>E</i>)-2-Bromobenzylidene]-8-(2-bromophenyl)-2-hydroxy-10-methyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2376 - o2377 |
| a | 8.3334 ± 0.0014 Å |
| b | 12.4213 ± 0.0019 Å |
| c | 12.8062 ± 0.0019 Å |
| α | 80.623 ± 0.004° |
| β | 79.787 ± 0.004° |
| γ | 88.213 ± 0.004° |
| Cell volume | 1287.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (current) | 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 2/22/80. |
2228085.cif 2228085.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. |
2228085.cif 2228085.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2228085.cif 2228085.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228085.cif 2228085.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. | 2228085.cif 2228085.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228085.cif 2228085.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228085.cif 2228085.hkl |
| 5122 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228085 via cif-deposit CGI script. |
2228085.cif |
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