Information card for entry 4027415

Structure parameters

• Formula: C33 H29 Br N2 O
• Calculated formula: C33 H29 Br N2 O
• SMILES: N1(CC=C)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@H]1C#N
• 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: 9.3871 ± 0.0004 Å
• b: 10.3132 ± 0.0005 Å
• c: 28.3675 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No