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Information card for entry 2017918
Preview
| Coordinates | 2017918.cif |
|---|---|
| Structure factors | 2017918.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | DAPT |
|---|---|
| Chemical name | <i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}- (<i>S</i>)-phenylglycine <i>tert</i>-butyl ester |
| Formula | C23 H26 F2 N2 O4 |
| Calculated formula | C23 H26 F2 N2 O4 |
| SMILES | C(=O)(Cc1cc(F)cc(F)c1)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1)C |
| Title of publication | <i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}-(<i>S</i>)-phenylglycine <i>tert</i>-butyl ester (DAPT): an inhibitor of γ-secretase, revealing fine electronic and hydrogen-bonding features |
| Authors of publication | Czerwinski, Andrzej; Valenzuela, Francisco; Afonine, Pavel; Dauter, Miroslawa; Dauter, Zbigniew |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o585 - o588 |
| a | 5.49 ± 0.005 Å |
| b | 15.72 ± 0.015 Å |
| c | 24.82 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2142 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017918.cif 2017918.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017918.cif 2017918.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017918.cif 2017918.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017918.cif 2017918.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017918.cif 2017918.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017918.cif 2017918.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017918.cif 2017918.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017918.cif 2017918.hkl |
| 5770 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017910, 2017911, 2017912, 2017913, 2017914, 2017915, 2017916, 2017917, 2017918, 2017919 via cif-deposit CGI script. |
2017918.cif |
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Users of the data should acknowledge the original authors of the
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