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Information card for entry 2018192
Preview
| Coordinates | 2018192.cif |
|---|---|
| Structure factors | 2018192.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Boc-Aib-Aib-OMe |
|---|---|
| Chemical name | Methyl 2-(2-{[(<i>tert</i>-butoxy)carbonyl]amino}-2-methylpropanamido)- 2-methylpropanoate |
| Formula | C14 H26 N2 O5 |
| Calculated formula | C14 H26 N2 O5 |
| SMILES | O(C(C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC |
| Title of publication | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-α-aminoisobutyryl-α-aminoisobutyric acid methyl ester: two polymorphic forms in the space group <i>P</i>2~1~/<i>n</i> |
| Authors of publication | Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o283 - o287 |
| a | 6.0679 ± 0.0015 Å |
| b | 33.743 ± 0.009 Å |
| c | 8.583 ± 0.002 Å |
| α | 90° |
| β | 92.266 ± 0.003° |
| γ | 90° |
| Cell volume | 1756 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 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. |
2018192.cif 2018192.hkl |
| 180850 | 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. |
2018192.cif 2018192.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. |
2018192.cif 2018192.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018192.cif 2018192.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. | 2018192.cif 2018192.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018192.cif 2018192.hkl |
| 27095 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018191, 2018192 via cif-deposit CGI script. |
2018192.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.