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Information card for entry 2018190
Preview
| Coordinates | 2018190.cif |
|---|---|
| Structure factors | 2018190.hkl |
| Original IUCr paper | HTML |
| Common name | Boc-L-Val-L-Val-OMe |
|---|---|
| Chemical name | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-L-valyl-L-valine methyl ester |
| Formula | C16 H30 N2 O5 |
| Calculated formula | C16 H30 N2 O5 |
| SMILES | COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C |
| Title of publication | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<small>L</small>-valyl-<small>L</small>-valine methyl ester: a twisted parallel β-sheet in the crystal structure of a protected dipeptide |
| Authors of publication | Jacobsen, Øyvind; Gebreslasie, Hadgu Girmay; Klaveness, Jo; Rongved, Pål; Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o278 - o282 |
| a | 11.6937 ± 0.0012 Å |
| b | 18.6458 ± 0.0019 Å |
| c | 27.047 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5897.3 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 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 2/01/81. |
2018190.cif 2018190.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. |
2018190.cif 2018190.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018190.cif 2018190.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. | 2018190.cif 2018190.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018190.cif 2018190.hkl |
| 27094 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018190 via cif-deposit CGI script. |
2018190.cif |
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Users of the data should acknowledge the original authors of the
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