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Information card for entry 4028955
Preview
| Coordinates | 4028955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-[rel-(3aR,11bS,12S,16R)-2,14-Diethyl-2,3,3a,6,7,8,9,10,11,11b,13,14,15,16-tetradecahydro-1,3,13,15-tetraoxo-12H-4,11a[3',4']-endo-pyrrolocyclooct[e]isoindol-4(1H)-yl]benzamide |
|---|---|
| Formula | C29 H33 N3 O5 |
| Calculated formula | C29 H33 N3 O5 |
| SMILES | N1(C(=O)[C@@H]2[C@H](C1=O)C13C(=CC2(NC(=O)c2ccccc2)[C@@H]2C(=O)N(C(=O)[C@H]12)CC)CCCCCC3)CC.N1(C(=O)[C@H]2[C@@H](C1=O)C13C(=CC2(NC(=O)c2ccccc2)[C@H]2C(=O)N(C(=O)[C@@H]12)CC)CCCCCC3)CC |
| Title of publication | Effect of Ring Size on theExo/EndoSelectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones |
| Authors of publication | Kranjc, Kris̆tof; Perdih, Franc; Koc̆evar, Marijan |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 16 |
| Pages of publication | 6303 - 6306 |
| a | 11.5444 ± 0.0002 Å |
| b | 9.1904 ± 0.0002 Å |
| c | 25.0286 ± 0.0005 Å |
| α | 90° |
| β | 95.469 ± 0.001° |
| γ | 90° |
| Cell volume | 2643.39 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028955.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028955.cif |
| 99151 | 2014-01-30 | cif/ Adding structures of 4028955 via cif-deposit CGI script. |
4028955.cif |
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