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Information card for entry 4029550
Preview
| Coordinates | 4029550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O5 |
|---|---|
| Calculated formula | C21 H21 N O5 |
| Title of publication | A concise route to beta-Cyclopropyl amino acids utilizing 1,2-dioxines and stabilized phosphonate nucleophiles. |
| Authors of publication | Avery, Thomas D.; Greatrex, Ben W.; Pedersen, Daniel Sejer; Taylor, Dennis K.; Tiekink, Edward R. T. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 2633 - 2640 |
| a | 10.362 ± 0.003 Å |
| b | 12.88 ± 0.004 Å |
| c | 14.775 ± 0.004 Å |
| α | 76.806 ± 0.014° |
| β | 75.382 ± 0.014° |
| γ | 83.256 ± 0.015° |
| Cell volume | 1854 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029550.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029550.cif |
| 115468 | 2014-06-03 | cif/ Adding structures of 4029550 via cif-deposit CGI script. |
4029550.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.