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Information card for entry 4078826
Preview
| Coordinates | 4078826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H36 N2 O6 Si |
|---|---|
| Calculated formula | C17 H36 N2 O6 Si |
| SMILES | C[Si](C)(C)C[C@](C(=O)OC)(C)NC(=O)[C@H](CC(=O)[O-])[NH2+]CC(C)(C)C.O |
| Title of publication | Silicon-Containing Dipeptidic Aspartame and Neotame Analogues |
| Authors of publication | Dörrich, Steffen; Falgner, Steffen; Schweeberg, Sarah; Burschka, Christian; Brodin, Peter; Wissing, Britt Marie; Basta, Babro; Schell, Peter; Bauer, Udo; Tacke, Reinhold |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 16 |
| Pages of publication | 5903 |
| a | 13.1285 ± 0.001 Å |
| b | 6.5496 ± 0.0005 Å |
| c | 13.9228 ± 0.001 Å |
| α | 90° |
| β | 101.227 ± 0.003° |
| γ | 90° |
| Cell volume | 1174.26 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078826.cif |
| 178677 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88. |
4078826.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078826.cif |
| 66407 | 2012-09-09 | cif/ Adding structures of 4078824, 4078825, 4078826, 4078827, 4078828, 4078829, 4078830, 4078831, 4078832 via cif-deposit CGI script. |
4078826.cif |
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Users of the data should acknowledge the original authors of the
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