Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026478
Preview
Coordinates | 4026478.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H28 Br N3 O7 |
---|---|
Calculated formula | C31 H28 Br N3 O7 |
SMILES | Brc1ccc2[nH]cc(c2c1)[C@@H](CN(=O)=O)C(=O)O[C@@H]1C(C)(C)CN(C1=O)c1ccc(cc1)C(=O)OCc1ccccc1 |
Title of publication | Asymmetric Synthesis of β2-Tryptophan Analogues via Friedel-Crafts Alkylation of Indoles with a Chiral Nitroacrylate |
Authors of publication | Nikola Pavlov; Pierre Gilles; Claude Didierjean; Emmanuel Wenger; Emilia Naydenova; Jean Martinez; Monique Calmès |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 6116 - 6124 |
a | 11.3133 ± 0.0006 Å |
b | 10.1857 ± 0.0004 Å |
c | 14.3493 ± 0.0009 Å |
α | 90° |
β | 108.054 ± 0.006° |
γ | 90° |
Cell volume | 1572.11 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0713 |
Residual factor for significantly intense reflections | 0.0537 |
Weighted residual factors for significantly intense reflections | 0.1171 |
Weighted residual factors for all reflections included in the refinement | 0.1274 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026478.html
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.