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Information card for entry 4109265
Preview
| Coordinates | 4109265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Boc-Gpn-Aib-Gpn-Aib-OMe |
|---|---|
| Formula | C32 H56 N4 O7 |
| Calculated formula | C32 H56 N4 O7 |
| SMILES | CC(C)(C)OC(=O)NCC1(CC(=O)NC(C(=O)NCC2(CC(=O)NC(C(=O)OC)(C)C)CCCCC2)(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 | 30.027 ± 0.004 Å |
| b | 12.1823 ± 0.0018 Å |
| c | 20.453 ± 0.003 Å |
| α | 90° |
| β | 109.256 ± 0.002° |
| γ | 90° |
| Cell volume | 7063.1 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.2053 |
| Weighted residual factors for all reflections included in the refinement | 0.2177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109265.cif |
| 201982 | 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. |
4109265.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. |
4109265.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109265.cif |
| 58029 | 2012-05-23 | cif/ Adding structures of 4109265 via cif-deposit CGI script. |
4109265.cif |
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Users of the data should acknowledge the original authors of the
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