Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151994
Preview
| Coordinates | 7151994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H40 N2 O5 |
|---|---|
| Calculated formula | C23 H40 N2 O5 |
| SMILES | O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)/C=C/C(=O)N[C@@H](CC(C)C)/C=C/C(=O)OCC |
| Title of publication | Synthesis of α, β-unsaturated γ-amino esters with unprecedented high (E)-stereoselectivity and their conformational analysis in peptides. |
| Authors of publication | Mali, Sachitanand M.; Bandyopadhyay, Anupam; Jadhav, Sandip V.; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 6566 - 6574 |
| a | 5.053 ± 0.002 Å |
| b | 9.812 ± 0.005 Å |
| c | 13.498 ± 0.006 Å |
| α | 73.64 ± 0.009° |
| β | 84.653 ± 0.009° |
| γ | 78.566 ± 0.009° |
| Cell volume | 628.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Ambient diffracton pressure | 101.325 kPa |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1066 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 180305 (current) | 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. |
7151994.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151994.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151994.cif |
| 28159 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7151990, 7151991, 7151992, 7151993, 7151994, 7151995 via cif-deposit CGI script. |
7151994.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.