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Information card for entry 8102084
Preview
| Coordinates | 8102084.cif |
|---|---|
| External links | PubChem |
| Chemical name | dimethyl 7-(cyclohexylamino)2,3,4,5-tetrahydro-1,3-dimethyl-2,4-dioxo- 1H-pyrano[2,3-d]pyrimidine-5,6-dicarboxylate |
|---|---|
| Formula | C19 H25 N3 O7 |
| Calculated formula | C19 H25 N3 O7 |
| SMILES | O1C2N(C(=O)N(C(=O)C=2C(C(=C1NC1CCCCC1)C(=O)OC)C(=O)OC)C)C |
| Title of publication | Crystal structure of dimethyl 7-(cyclohexylamino)2,3,4,5-tetrahydro- 1,3-dimethyl-2,4-dioxo-1H-pyrano[2,3-d]-pyrimidine-5,6-dicarboxylate, C~19~H~25~N~3~O~7~ |
| Authors of publication | Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.; Saranjampour, P. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 4 |
| Pages of publication | 559 - 560 |
| a | 9.304 ± 0.001 Å |
| b | 10.8443 ± 0.0012 Å |
| c | 11.0327 ± 0.0013 Å |
| α | 109.574 ± 0.003° |
| β | 102.575 ± 0.003° |
| γ | 102.419 ± 0.003° |
| Cell volume | 972.16 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
8102084.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. |
8102084.cif |
| 108008 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102084.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102084.cif |
| 12823 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102084 via cif-deposit CGI script. |
8102084.cif |
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