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Information card for entry 1529236
Preview
| Coordinates | 1529236.cif |
|---|---|
| Structure factors | 1529236.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H15 N O4 |
|---|---|
| Calculated formula | C6 H15 N O4 |
| SMILES | C(CO)N(CCO)(CCO)=O |
| Title of publication | Oxatrane Is a Parent Compound of a New Atrane family: Crystal and Molecular Structure of Triethanolamine N-Oxide |
| Authors of publication | M.G. Voronkov; E.A. Zelbst; A.D. Vasilev; M.S. Molokeev; G.A. Kuznetsova |
| Journal of publication | Doklady Chemistry |
| Year of publication | 2014 |
| Journal volume | 458 |
| Journal issue | 1 |
| Pages of publication | 172 |
| a | 8.24015 ± 0.00011 Å |
| b | 8.24015 ± 0.00011 Å |
| c | 6.756612 ± 0.000096 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 397.31 ± 0.009 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor R(I) for significantly intense reflections | 0.71 |
| Goodness-of-fit parameter for all reflections | 3.41 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~~2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205493 (current) | 2018-01-23 | cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files. |
1529236.cif 1529236.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529236.cif 1529236.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1529236.cif 1529236.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529236.cif 1529236.hkl |
| 152363 | 2015-07-21 | cif/ hkl/ Adding structures of 1529236 via cif-deposit CGI script. |
1529236.cif 1529236.hkl |
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Users of the data should acknowledge the original authors of the
structural data.