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Information card for entry 2230784
Preview
| Coordinates | 2230784.cif |
|---|---|
| Structure factors | 2230784.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-acetamido-2-(4-hydroxy-2-methyl-1,3-dioxo- 1,2,3,4-tetrahydroisoquinolin-4-yl)-4-methylpentanoate |
|---|---|
| Formula | C19 H24 N2 O6 |
| Calculated formula | C19 H24 N2 O6 |
| SMILES | O=C1N(C(=O)c2ccccc2[C@]1(O)[C@@](NC(=O)C)(CC(C)C)C(=O)OC)C.O=C1N(C(=O)c2ccccc2[C@@]1(O)[C@](NC(=O)C)(CC(C)C)C(=O)OC)C |
| Title of publication | Methyl 2-acetamido-2-(4-hydroxy-2-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-4-yl)-4-methylpentanoate |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Xu, Kai; Zhang, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1710 - o1711 |
| a | 17.8256 ± 0.0015 Å |
| b | 8.7584 ± 0.0006 Å |
| c | 11.9182 ± 0.0008 Å |
| α | 90° |
| β | 100.404 ± 0.005° |
| γ | 90° |
| Cell volume | 1830.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230784.cif 2230784.hkl |
| 181229 | 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 2/23/07. |
2230784.cif 2230784.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. |
2230784.cif 2230784.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230784.cif 2230784.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. | 2230784.cif 2230784.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230784.cif 2230784.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230784.cif 2230784.hkl |
| 23102 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230784 via cif-deposit CGI script. |
2230784.cif |
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Users of the data should acknowledge the original authors of the
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