Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556012
Preview
Coordinates | 1556012.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H30 N2 O3 |
---|---|
Calculated formula | C26 H30 N2 O3 |
SMILES | O=C(N[C@H]([C@@H]([C@H](NC(=O)c1ccccc1)c1oc(cc1)C)C)C(C)C)c1ccccc1.O=C(N[C@@H]([C@H]([C@@H](NC(=O)c1ccccc1)c1oc(cc1)C)C)C(C)C)c1ccccc1 |
Title of publication | Modular Two-Step Approach for the Stereodivergent Synthesis of 1,3-Diamines with Three Continuous Stereocenters. |
Authors of publication | Halli, Juliette; Bolte, Michael; Bats, Jan; Manolikakes, Georg |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 3 |
Pages of publication | 674 - 677 |
a | 15.2433 ± 0.0013 Å |
b | 10.1136 ± 0.0006 Å |
c | 14.943 ± 0.0012 Å |
α | 90° |
β | 94.937 ± 0.007° |
γ | 90° |
Cell volume | 2295.1 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0781 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.107 |
Weighted residual factors for all reflections included in the refinement | 0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
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/1556012.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.