Information card for entry 4027418

Structure parameters

• 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 ų
• 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