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Information card for entry 2236416
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| Coordinates | 2236416.cif |
|---|---|
| Structure factors | 2236416.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(8-Methoxycarbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren- 3-yl)amino]-3,5-dinitrobenzoic acid ethyl acetate monosolvate |
|---|---|
| Formula | C29 H35 N3 O10 |
| Calculated formula | C29 H35 N3 O10 |
| SMILES | N(c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O)c1ccc2c(c1)[C@@]1([C@H](CC2)[C@@](CCC1)(C)C(=O)OC)C.O(CC)C(=O)C |
| Title of publication | 2-[(8-Methoxycarbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl)amino]-3,5-dinitrobenzoic acid ethyl acetate monosolvate |
| Authors of publication | Tong, Bihai; Zhang, Ye |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2674 |
| a | 7.649 ± 0.004 Å |
| b | 13.591 ± 0.008 Å |
| c | 14.399 ± 0.008 Å |
| α | 90° |
| β | 101.371 ± 0.007° |
| γ | 90° |
| Cell volume | 1467.5 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236416.cif 2236416.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236416.cif 2236416.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236416.cif 2236416.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. | 2236416.cif 2236416.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236416.cif 2236416.hkl |
| 69986 | 2012-12-21 | cif/ Adding structures of 2236416 via cif-deposit CGI script. |
2236416.cif |
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Users of the data should acknowledge the original authors of the
structural data.