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Information card for entry 1503944
Preview
| Coordinates | 1503944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,3-dibromo-6,6-deuterated dihydroxy-4a-(pyrimidin-2-yl deuterated amino) -5,6,7,8-tetrahydro-4aH, 10Hpyrrolo[1',2':3,4]imidazo[1,2-a]pyridin-10-one deuterated hydrate |
|---|---|
| Formula | C14 H10 Br2 D5 N5 O4 |
| Calculated formula | C14 H10 Br2 D5 N5 O4 |
| SMILES | Brc1cc2n(c1Br)C1(N(C2=O)CCCC1(O[2H])O[2H])N([2H])c1ncccn1.O([2H])[2H] |
| Title of publication | Biomimetically inspired short access to the 2-aminoimidazole-fused tetracyclic core of (+/-)-dibromoagelaspongin. |
| Authors of publication | Picon, Sylvain; Tran, Huu Dau Elise; Martin, Marie-Thérèse; Retailleau, Pascal; Zaparucha, Anne; Al-Mourabit, Ali |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 2523 - 2526 |
| a | 11.905 ± 0.004 Å |
| b | 13.448 ± 0.005 Å |
| c | 12.532 ± 0.005 Å |
| α | 90° |
| β | 118.03 ± 0.02° |
| γ | 90° |
| Cell volume | 1771 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1109 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503944.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503944.cif |
| 39202 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503943, 1503944 via cif-deposit CGI script. |
1503944.cif |
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