Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027422
Preview
Coordinates | 4027422.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H22 N2 O2 |
---|---|
Calculated formula | C16 H22 N2 O2 |
SMILES | N1(C(=O)C)c2ccccc2[C@@H]2[C@@H](CO)N(CCC)[C@@H]2C1 |
Title of publication | Synthesis and Profiling of a Diverse Collection of Azetidine-Based Scaffolds for the Development of CNS-Focused Lead-like Libraries |
Authors of publication | Jason T. Lowe; Maurice D. Lee; Lakshmi B. Akella; Emeline Davoine; Etienne J. Donckele; Landon Durak; Jeremy R. Duvall; Baudouin Gerard; Edward B. Holson; Adrien Joliton; Sarathy Kesavan; Berenice C. Lemercier; Haibo Liu; Jean-Charles Marié; Carol A. Mulrooney; Giovanni Muncipinto; Morgan Welzel-O'Shea; Laura M. Panko; Ann Rowley; Byung-Chul Suh; Meryl Thomas; Florence F. Wagner; Jingqiang Wei; Michael A. Foley; Lisa A. Marcaurelle |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7187 - 7211 |
a | 6.9421 ± 0.0002 Å |
b | 13.605 ± 0.0003 Å |
c | 15.4899 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1462.98 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0333 |
Residual factor for significantly intense reflections | 0.0325 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.0844 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4027422.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.