Information card for entry 4027416

Structure parameters

• Formula: C14 H18 Br Cl N2
• Calculated formula: C14 H18 Br Cl N2
• SMILES: Brc1ccc(C2[C@@H]3N([C@H]2C[NH2+]C3)CC=C)cc1.[Cl-]
• 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: 7.4228 ± 0.0001 Å
• b: 7.4246 ± 0.0001 Å
• c: 13.3468 ± 0.0002 Å
• α: 82.911 ± 0.001°
• β: 89.498 ± 0.001°
• γ: 77.18 ± 0.001°
• Cell volume: 711.609 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No