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Information card for entry 2227826
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| Coordinates | 2227826.cif |
|---|---|
| Structure factors | 2227826.hkl |
| Original IUCr paper | HTML |
| Common name | Methyl 7-oxo-12-propylamino-13-nitrodeisopropyldehydroabietate |
|---|---|
| Chemical name | methyl 1,4a-dimethyl-7-nitro-9-oxo-6-propylamino- 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate |
| Formula | C21 H28 N2 O5 |
| Calculated formula | C21 H28 N2 O5 |
| SMILES | O=C1c2cc(N(=O)=O)c(NCCC)cc2[C@@]2([C@@H](C1)[C@@](CCC2)(C(=O)OC)C)C |
| Title of publication | Methyl 7-oxo-12-propylamino-13-nitrodeisopropyldehydroabietate |
| Authors of publication | Wang, Kai; Zhang, Ye; Yi, Xiang-Hui; Zhang, Yong; Pan, Ying-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2604 |
| a | 8.2915 ± 0.0015 Å |
| b | 11.344 ± 0.002 Å |
| c | 20.288 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1908.3 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (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 2/22/78. |
2227826.cif 2227826.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. |
2227826.cif 2227826.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227826.cif 2227826.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. | 2227826.cif 2227826.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227826.cif 2227826.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227826.cif 2227826.hkl |
| 4863 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227826 via cif-deposit CGI script. |
2227826.cif |
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Users of the data should acknowledge the original authors of the
structural data.