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Information card for entry 2239366
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| Coordinates | 2239366.cif |
|---|---|
| Structure factors | 2239366.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one |
|---|---|
| Formula | C18 H19 Br N2 O4 |
| Calculated formula | C18 H19 Br N2 O4 |
| SMILES | Brc1ccc(cc1)C1C(=C(OC2=C1C(=O)CC(C2)(C)C)NC)N(=O)=O |
| Title of publication | 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one including an unknown solvate |
| Authors of publication | Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Vasuki, Gnanasambandam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o579 - o580 |
| a | 24.2105 ± 0.0013 Å |
| b | 24.2105 ± 0.0013 Å |
| c | 15.7745 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8007.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
2239366.cif 2239366.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239366.cif 2239366.hkl |
| 181312 | 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 2/23/93. |
2239366.cif 2239366.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. |
2239366.cif 2239366.hkl |
| 110440 | 2014-04-19 | cif/ hkl/ Adding structures of 2239366 via cif-deposit CGI script. |
2239366.cif 2239366.hkl |
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