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Information card for entry 4027418
Preview
| Coordinates | 4027418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 Br N3 O5 S |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027418.cif |
| 178453 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027418.cif |
| 81500 | 2013-04-15 | cif/ Adding structures of 4027418 via cif-deposit CGI script. |
4027418.cif |
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