Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503818
Preview
Coordinates | 1503818.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H34 N2 O6 |
---|---|
Calculated formula | C31 H34 N2 O6 |
SMILES | c1c(c(cc2c1[C@H]1[C@@H]([C@H](C(=O)OCC)N(C(=O)N1CC2)c1ccc(cc1)OC)Cc1ccccc1)OC)OC.c1c(c(cc2c1[C@@H]1[C@H]([C@@H](C(=O)OCC)N(C(=O)N1CC2)c1ccc(cc1)OC)Cc1ccccc1)OC)OC |
Title of publication | Skeletally diverse small molecules using a build/couple/pair strategy. |
Authors of publication | Uchida, Takuya; Rodriquez, Manuela; Schreiber, Stuart L. |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 7 |
Pages of publication | 1559 - 1562 |
a | 10.7471 ± 0.0014 Å |
b | 16.829 ± 0.002 Å |
c | 15.162 ± 0.002 Å |
α | 90° |
β | 99.441 ± 0.002° |
γ | 90° |
Cell volume | 2705.1 ± 0.6 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1669 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.0669 |
Weighted residual factors for all reflections included in the refinement | 0.0827 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
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/1503818.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.