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Information card for entry 2017607
Preview
| Coordinates | 2017607.cif |
|---|---|
| Structure factors | 2017607.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tri-<i>tert</i>-butyl 3-oxo-4-oxa-1,8,11-triazaspiro[5.6]dodecane-1,8,11-triacetate |
|---|---|
| Formula | C26 H45 N3 O8 |
| Calculated formula | C26 H45 N3 O8 |
| SMILES | O=C1OCC2(N(C1)CC(=O)OC(C)(C)C)CN(CCN(C2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C |
| Title of publication | Tri-<i>tert</i>-butyl 3-oxo-4-oxa-1,8,11-triazaspiro[5.6]dodecane-1,8,11-triacetate |
| Authors of publication | Sengar, Raghvendra Singh; Geib, Steven J.; Nigam, Archana; Wiener, Erik C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o174 - o175 |
| a | 11.1304 ± 0.0017 Å |
| b | 15.25 ± 0.002 Å |
| c | 18.098 ± 0.003 Å |
| α | 99.305 ± 0.004° |
| β | 90.01 ± 0.003° |
| γ | 100.168 ± 0.003° |
| Cell volume | 2982.6 ± 0.8 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017607.cif 2017607.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017607.cif 2017607.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017607.cif 2017607.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017607.cif 2017607.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. | 2017607.cif 2017607.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017607.cif 2017607.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017607.cif 2017607.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017607.cif |
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