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Information card for entry 2228836
Preview
| Coordinates | 2228836.cif |
|---|---|
| Structure factors | 2228836.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>S</i>)-(<i>Z</i>)-Methyl 2-[2,3-bis(benzyloxycarbonyl)guanidino]-4-methylpentanoate |
|---|---|
| Formula | C24 H29 N3 O6 |
| Calculated formula | C24 H29 N3 O6 |
| SMILES | O(C)C(=O)[C@@H](NC(=N\C(=O)OCc1ccccc1)\NC(=O)OCc1ccccc1)CC(C)C |
| Title of publication | (<i>S</i>)-(<i>Z</i>)-Methyl 2-[2,3-bis(benzyloxycarbonyl)guanidino]-4-methylpentanoate |
| Authors of publication | Fronczek, Chris F.; Kil, HyunJoo; McLaughlin, Mark L.; Fronczek, Frank R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o27 - o28 |
| a | 7.7203 ± 0.0005 Å |
| b | 14.2043 ± 0.001 Å |
| c | 21.28 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2333.6 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228836.cif 2228836.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228836.cif 2228836.hkl |
| 181209 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/88. |
2228836.cif 2228836.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228836.cif 2228836.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228836.cif 2228836.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. | 2228836.cif 2228836.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228836.cif 2228836.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228836.cif 2228836.hkl |
| 10040 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228836 via cif-deposit CGI script. |
2228836.cif |
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Users of the data should acknowledge the original authors of the
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