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Information card for entry 8101791
Preview
| Coordinates | 8101791.cif |
|---|---|
| External links | PubChem |
| Chemical name | bis(tert-butyl) 2-(tert-butylamino)-5-acetyl-6-methyl-4H-pyran-3,4-dicarboxylate |
|---|---|
| Formula | C22 H35 N O6 |
| Calculated formula | C22 H35 N O6 |
| SMILES | N(C1=C(C(C(=C(O1)C)C(=O)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C |
| Title of publication | Crystal structure of bis(tert-butyl) 2-(tert-butylamino)-5-acetyl- 6-methyl-4H-pyran-3,4-dicarboxylate, C~22~H~35~NO~6~ |
| Authors of publication | Zonouzi, A.; Rahmani, H.; Kazemi, D. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 367 - 368 |
| a | 21.727 ± 0.004 Å |
| b | 10.954 ± 0.002 Å |
| c | 22.073 ± 0.004 Å |
| α | 90° |
| β | 116.609 ± 0.004° |
| γ | 90° |
| Cell volume | 4696.9 ± 1.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101791.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101791.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101791.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101791.cif |
| 12530 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101791 via cif-deposit CGI script. |
8101791.cif |
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