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Information card for entry 2232433
Preview
| Coordinates | 2232433.cif |
|---|---|
| Structure factors | 2232433.hkl |
| Original IUCr paper | HTML |
| Chemical name | (9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl- 10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde |
|---|---|
| Formula | C26 H18 Br N O4 |
| Calculated formula | C26 H18 Br N O4 |
| SMILES | Brc1c([C@@H]2C(=CC3=C(Oc4c([C@H]3[C@H]2N(=O)=O)cccc4)c2ccccc2)C=O)cccc1 |
| Title of publication | (9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl-10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde |
| Authors of publication | Dufour, Jeremy; Maji, Modhu Sudan; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2844 |
| a | 7.1583 ± 0.0008 Å |
| b | 13.2036 ± 0.0012 Å |
| c | 11.251 ± 0.0014 Å |
| α | 90° |
| β | 90.642 ± 0.009° |
| γ | 90° |
| Cell volume | 1063.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 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 2/23/24. |
2232433.cif 2232433.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. |
2232433.cif 2232433.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232433.cif 2232433.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. | 2232433.cif 2232433.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232433.cif 2232433.hkl |
| 31091 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232433 via cif-deposit CGI script. |
2232433.cif |
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Users of the data should acknowledge the original authors of the
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