Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114625
Preview
Coordinates | 4114625.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H29 N O3 |
---|---|
Calculated formula | C26 H29 N O3 |
SMILES | O1Cc2c(c3c(CN([C@H](C1)Cc1ccccc1)C)cc(OC)c(OC)c3)cccc2 |
Title of publication | Diversity-Oriented Synthesis of Biaryl-Containing Medium Rings Using a One Bead/One Stock Solution Platform |
Authors of publication | David R. Spring; Shyam Krishnan; Helen E. Blackwell; Stuart L. Schreiber |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 1354 - 1363 |
a | 10.23 ± 0.0003 Å |
b | 9.0097 ± 0.0003 Å |
c | 12.3888 ± 0.0003 Å |
α | 90° |
β | 108.482 ± 0.001° |
γ | 90° |
Cell volume | 1082.97 ± 0.06 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 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 | 0.0445 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.0714 |
Weighted residual factors for all reflections included in the refinement | 0.0746 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
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/4114625.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.