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Information card for entry 7151904
Preview
| Coordinates | 7151904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Boc-Aib-Ala-Leu-CH2OH |
|---|---|
| Chemical name | Boc-Aib-Ala-Leu-CH2OH |
| Formula | C19 H36 Cl3 N3 O5 |
| Calculated formula | C19 H36 Cl3 N3 O5 |
| SMILES | CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(C)C.C(Cl)(Cl)Cl |
| Title of publication | A facile synthesis and crystallographic analysis of N-protected β-amino alcohols and short peptaibols. |
| Authors of publication | Jadhav, Sandip V.; Bandyopadhyay, Anupam; Benke, Sushil N.; Mali, Sachitanand M.; Gopi, Hosahudya N. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4182 - 4187 |
| a | 10.578 ± 0.004 Å |
| b | 11.206 ± 0.004 Å |
| c | 23.306 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2762.6 ± 1.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Ambient diffracton pressure | 101.325 kPa |
| 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 | 0.2755 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.2113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.715 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151904.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151904.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151904.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151904.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151904.cif |
| 23561 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151903, 7151904, 7151905 via cif-deposit CGI script. |
7151904.cif |
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Users of the data should acknowledge the original authors of the
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