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Information card for entry 4109266
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| Coordinates | 4109266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Boc-Gpn-Aib-OH |
|---|---|
| Formula | C18 H32 N2 O5 |
| Calculated formula | C18 H32 N2 O5 |
| SMILES | CC(C)(C)OC(=O)NCC1(CC(=O)NC(C(=O)O)(C)C)CCCCC1 |
| Title of publication | Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides Containing the Stereochemically Constrained γ-Amino Acid Residue, Gabapentin |
| Authors of publication | Prema G. Vasudev; Kuppanna Ananda; Sunanda Chatterjee; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 4039 - 4048 |
| a | 9.846 ± 0.007 Å |
| b | 10.339 ± 0.007 Å |
| c | 10.806 ± 0.007 Å |
| α | 90° |
| β | 110.974 ± 0.01° |
| γ | 90° |
| Cell volume | 1027.1 ± 1.2 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4109266.cif |
| 178838 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92. |
4109266.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109266.cif |
| 58030 | 2012-05-23 | cif/ Adding structures of 4109266 via cif-deposit CGI script. |
4109266.cif |
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Users of the data should acknowledge the original authors of the
structural data.