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Information card for entry 2104853
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| Coordinates | 2104853.cif |
|---|---|
| Structure factors | 2104853.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C14 H16 N2 O2 |
|---|---|
| Calculated formula | C14 H16 N2 O2 |
| SMILES | N12C(=O)[C@H](NC(=O)[C@@H]1CCC2)Cc1ccccc1 |
| Title of publication | Structures of cyclic dipeptides: an X-ray and computational study of <i>cis</i>- and <i>trans</i>-<i>cyclo</i>(Pip-Phe), <i>cyclo</i>(Pro-Phe) and their <i>N</i>-methyl derivatives |
| Authors of publication | Budesinsky, Milos; Cisarova, Ivana; Podlaha, Jaroslav; Borremans, Frans; Martins, José C.; Waroquier, Michel; Pauwels, Ewald |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 662 - 677 |
| a | 8.0807 ± 0.0007 Å |
| b | 6.6311 ± 0.0006 Å |
| c | 12.0895 ± 0.0009 Å |
| α | 90° |
| β | 96.428 ± 0.007° |
| γ | 90° |
| Cell volume | 643.73 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0511 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104853.cif 2104853.hkl |
| 180907 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104853.cif 2104853.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104853.cif 2104853.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104853.cif 2104853.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. | 2104853.cif 2104853.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104853.cif 2104853.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2104853.cif 2104853.hkl |
| 5911 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2104851, 2104852, 2104853, 2104854, 2104855, 2104856, 2104857, 2104858, 2104859 via cif-deposit CGI script. |
2104853.cif |
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Users of the data should acknowledge the original authors of the
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