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Information card for entry 2242897
Preview
| Coordinates | 2242897.cif |
|---|---|
| Structure factors | 2242897.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-{<i>N</i>-[<i>N</i>-(<i>tert</i>-butoxycarbonyl)-<i>L</i>-α-aspartyl]-<i>L</i>-α-aspartyl}-<i>L</i>-α-aspartic acid 1^4^,2^4^,3^4^-trimethyl ester 3^1^-2-oxo-2-phenylethyl ester |
|---|---|
| Formula | C28 H37 N3 O13 |
| Calculated formula | C28 H37 N3 O13 |
| Title of publication | Crystal structure of <i>N</i>-{<i>N</i>-[<i>N</i>-(<i>tert</i>-butoxycarbonyl)-<small>L</small>-α-aspartyl]-<small>L</small>-α-aspartyl}-<small>L</small>-α-aspartic acid 1^4^,2^4^,3^4^-trimethyl ester 3^1^-2-oxo-2-phenylethyl ester {Boc-[Asp(OMe)]~3~-OPac} |
| Authors of publication | Kato, Takuma; Kishimoto, Saki; Asano, Akiko; Doi, Mitsunobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 585 - 588 |
| a | 17.7734 ± 0.0002 Å |
| b | 4.97864 ± 0.00004 Å |
| c | 18.7681 ± 0.0002 Å |
| α | 90° |
| β | 114.226 ± 0.0014° |
| γ | 90° |
| Cell volume | 1514.49 ± 0.03 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.766 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242897.cif 2242897.hkl |
| 214584 | 2019-04-10 | cif/ hkl/ Adding structures of 2242897 via cif-deposit CGI script. |
2242897.cif 2242897.hkl |
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Users of the data should acknowledge the original authors of the
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