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Information card for entry 2231445
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| Coordinates | 2231445.cif |
|---|---|
| Structure factors | 2231445.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8- tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate |
|---|---|
| Formula | C17 H18 Cl N3 O4 S |
| Calculated formula | C17 H18 Cl N3 O4 S |
| SMILES | S1C2=C(C(c3ccc(Cl)cc3)C(=C(N2CCC1)N)C(=O)OCC)N(=O)=O |
| Title of publication | Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8-tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate |
| Authors of publication | Zhang, Na; Zhang, Xian; Li, Dongmei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2352 |
| a | 8.6376 ± 0.0008 Å |
| b | 9.9719 ± 0.0008 Å |
| c | 12.0616 ± 0.0011 Å |
| α | 110.97 ± 0.008° |
| β | 103.252 ± 0.008° |
| γ | 99.663 ± 0.007° |
| Cell volume | 907.87 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231445.cif 2231445.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. |
2231445.cif 2231445.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231445.cif 2231445.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. | 2231445.cif 2231445.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231445.cif 2231445.hkl |
| 27570 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231445 via cif-deposit CGI script. |
2231445.cif |
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Users of the data should acknowledge the original authors of the
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