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Information card for entry 2231960
Preview
| Coordinates | 2231960.cif |
|---|---|
| Structure factors | 2231960.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl <i>N</i>-(4-hydroxybenzyl)-<i>N</i>-[4-(prop-2-ynyloxy)benzyl]carbamate |
|---|---|
| Formula | C22 H25 N O4 |
| Calculated formula | C22 H25 N O4 |
| SMILES | C#CCOc1ccc(cc1)CN(C(=O)OC(C)(C)C)Cc1ccc(cc1)O |
| Title of publication | <i>tert</i>-Butyl <i>N</i>-(4-hydroxybenzyl)-<i>N</i>-[4-(prop-2-ynyloxy)benzyl]carbamate |
| Authors of publication | Ao, Lei; Tu, Jie-Hong; Huang, Xuan; Ding, Bao-Yue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2642 |
| a | 18.6904 ± 0.0008 Å |
| b | 6.2611 ± 0.0004 Å |
| c | 17.3567 ± 0.0007 Å |
| α | 90° |
| β | 96.791 ± 0.001° |
| γ | 90° |
| Cell volume | 2016.87 ± 0.18 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231960.cif 2231960.hkl |
| 181241 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/19. |
2231960.cif 2231960.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231960.cif 2231960.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231960.cif 2231960.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. | 2231960.cif 2231960.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231960.cif 2231960.hkl |
| 29246 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231960 via cif-deposit CGI script. |
2231960.cif |
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Users of the data should acknowledge the original authors of the
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