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Information card for entry 4078830
Preview
| Coordinates | 4078830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H42 N2 O7 Si |
|---|---|
| Calculated formula | C22 H42 N2 O7 Si |
| SMILES | C[Si](C)(C)C[C@@](C)(C(=O)OCC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C |
| 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 | 26.349 ± 0.005 Å |
| b | 5.9675 ± 0.0012 Å |
| c | 17.194 ± 0.003 Å |
| α | 90° |
| β | 95.25 ± 0.009° |
| γ | 90° |
| Cell volume | 2692.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
4078830.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. |
4078830.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078830.cif |
| 66407 | 2012-09-09 | cif/ Adding structures of 4078824, 4078825, 4078826, 4078827, 4078828, 4078829, 4078830, 4078831, 4078832 via cif-deposit CGI script. |
4078830.cif |
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Users of the data should acknowledge the original authors of the
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