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Information card for entry 2227871
Preview
| Coordinates | 2227871.cif |
|---|---|
| Structure factors | 2227871.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl <i>N</i>-[(11-<i>exo</i>-benzyloxycarbonyl-8- oxopentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-11-<i>endo</i>- yloxy)carbonylmethyl]carbamate |
|---|---|
| Formula | C26 H29 N O7 |
| Calculated formula | C26 H29 N O7 |
| SMILES | O=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@](OC(=O)CNC(=O)OC(C)(C)C)([C@@H]2[C@H]1[C@H]3[C@H]42)C(=O)OCc1ccccc1.O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2[C@@](OC(=O)CNC(=O)OC(C)(C)C)([C@H]2[C@@H]1[C@@H]3[C@@H]42)C(=O)OCc1ccccc1 |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-[(11-<i>exo</i>-benzyloxycarbonyl-8-oxopentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-11-<i>endo</i>-yloxy)carbonylmethyl]carbamate |
| Authors of publication | Karpoormath, Rajshekhar; Govender, Thavendran; Govender, Patrick; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2607 - o2608 |
| a | 9.726 ± 0.0002 Å |
| b | 27.5398 ± 0.0007 Å |
| c | 9.35 ± 0.0002 Å |
| α | 90° |
| β | 107.679 ± 0.001° |
| γ | 90° |
| Cell volume | 2386.14 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2227871.cif 2227871.hkl |
| 181199 | 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 2/22/78. |
2227871.cif 2227871.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. |
2227871.cif 2227871.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227871.cif 2227871.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. | 2227871.cif 2227871.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227871.cif 2227871.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227871.cif 2227871.hkl |
| 4908 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227871 via cif-deposit CGI script. |
2227871.cif |
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