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Information card for entry 2235959
Preview
| Coordinates | 2235959.cif |
|---|---|
| Structure factors | 2235959.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 2-(24-acetyl-28-oxo-8,11,14-trioxa-24,27- diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa- 2,4,6,15(20),16,18-hexaen-27-yl)but-2-enedioate |
|---|---|
| Formula | C31 H34 N2 O9 |
| Calculated formula | C31 H34 N2 O9 |
| SMILES | [C@H]12c3ccccc3OCCOCCOc3ccccc3[C@H]([C@H]3CN(C[C@@H]1C3=O)C(=O)C)N2C(=C\C(=O)OC)\C(=O)OC |
| Title of publication | Dimethyl 2-[24-acetyl-28-oxo-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaen-27-yl]but-2-enedioate |
| Authors of publication | Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2431 - o2432 |
| a | 9.6634 ± 0.0006 Å |
| b | 26.3883 ± 0.0018 Å |
| c | 11.4375 ± 0.0008 Å |
| α | 90° |
| β | 99.614 ± 0.001° |
| γ | 90° |
| Cell volume | 2875.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (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 2/23/59. |
2235959.cif 2235959.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. |
2235959.cif 2235959.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235959.cif 2235959.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. | 2235959.cif 2235959.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235959.cif 2235959.hkl |
| 66044 | 2012-09-06 | cif/ Adding structures of 2235959 via cif-deposit CGI script. |
2235959.cif |
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Users of the data should acknowledge the original authors of the
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