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Information card for entry 2228530
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| Coordinates | 2228530.cif |
|---|---|
| Structure factors | 2228530.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Diels–Alder Adduct of ethyl propiolate |
|---|---|
| Chemical name | Ethyl 1,3,10,12-tetraphenyl-19,20- dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa- 4(9),5,7,13(18),14,16-hexaene-2-carboxylate |
| Formula | C45 H34 O4 |
| Calculated formula | C45 H34 O4 |
| SMILES | [C@]12(c3ccccc3[C@@](c3ccccc3)(C3C1([C@]1(c4ccccc4[C@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1.[C@@]12(c3ccccc3[C@](c3ccccc3)(C3C1([C@@]1(c4ccccc4[C@@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1 |
| Title of publication | Ethyl 1,3,10,12-tetraphenyl-19,20-dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa-4(9),5,7,13(18),14,16-hexaene-2-carboxylate |
| Authors of publication | Narayanan, P.; Sethusankar, K.; Nandhakumar, Meganathan; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3155 |
| a | 17.2498 ± 0.0004 Å |
| b | 12.5137 ± 0.0003 Å |
| c | 15.4118 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3326.77 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228530.cif 2228530.hkl |
| 181206 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228530.cif 2228530.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228530.cif 2228530.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228530.cif 2228530.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. | 2228530.cif 2228530.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228530.cif 2228530.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228530.cif 2228530.hkl |
| 5796 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228522, 2228523, 2228524, 2228525, 2228526, 2228527, 2228528, 2228529, 2228530, 2228531 via cif-deposit CGI script. |
2228530.cif |
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