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Information card for entry 2311309
Preview
| Coordinates | 2311309.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraethyl 27,30-dioxo-7,12,20,25-tetra-<i>tert</i>-butyl-3,16-dioxa-9,22,28,31-tetrathiaheptacyclo[21.3.1.1^1,5^.1^4,8^.1^10,14^.1^14,18^.1^17,21^]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-decaene-2,2,15,15-tetracarboxylate |
|---|---|
| Formula | C54 H64 O12 S4 |
| Calculated formula | C54 H64 O12 S4 |
| SMILES | C1=C(C=C2C(=O)[C@@]31Sc1c(OC3(C(=O)OCC)C(=O)OCC)c(SC3=CC(=C[C@@]4(C(C(=O)OCC)(C(=O)OCC)Oc5c(S2)cc(cc5S4)C(C)(C)C)C3=O)C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C |
| Title of publication | Crystal structure of tetra-ethyl 27,30-dioxo-7,12,20,25-tetra-tert-but-yl-3,16-dioxa-9,22,28,31-tetra-thia-hepta-cyclo-[21.3.1.1(1,5).1(4,8).1(10,14).1(14,18).1(17,21)]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-deca-ene-2,2,15,15-tetra-carboxyl-ate. |
| Authors of publication | Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Omran, Omran A.; Albayati, Mustafa R. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 10 |
| Pages of publication | o778 - 9 |
| a | 10.9366 ± 0.0006 Å |
| b | 11.7386 ± 0.0005 Å |
| c | 12.6262 ± 0.0008 Å |
| α | 100.018 ± 0.004° |
| β | 113.884 ± 0.006° |
| γ | 105.884 ± 0.004° |
| Cell volume | 1348.75 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0942 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311309.cif |
| 245782 | 2019-12-25 | cif/ Adding structures of 2311309 via cif-deposit CGI script. |
2311309.cif |
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