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Information card for entry 4027418
Preview
Coordinates | 4027418.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H36 Br N3 O5 S |
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Calculated formula | C40 H36 Br N3 O5 S |
SMILES | N1(CC2(N([C@@H]([C@@H]2c2ccc(cc2)Br)COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC=C)C1)S(=O)(=O)c1ccc(cc1)N(=O)=O |
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 | 9.1778 ± 0.0005 Å |
b | 11.4057 ± 0.0007 Å |
c | 16.8718 ± 0.001 Å |
α | 90° |
β | 99.864 ± 0.001° |
γ | 90° |
Cell volume | 1740.02 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0217 |
Residual factor for significantly intense reflections | 0.0202 |
Weighted residual factors for significantly intense reflections | 0.0514 |
Weighted residual factors for all reflections included in the refinement | 0.052 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
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/4027418.html
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Users of the data should acknowledge the original authors of the
structural data.