Information card for entry 4131576

Structure parameters

• Formula: C19 H16 Br N3 O
• Calculated formula: C19 H16 Br N3 O
• SMILES: Brc1ccc([C@@H]2[C@@H](NC2)C(=O)Nc2cccc3cccnc23)cc1
• Title of publication: Synthesis of a Bicyclic Azetidine with In Vivo Antimalarial Activity Enabled by Stereospecific, Directed C(sp³)-H Arylation.
• Authors of publication: Maetani, Micah; Zoller, Jochen; Melillo, Bruno; Verho, Oscar; Kato, Nobutaka; Pu, Jun; Comer, Eamon; Schreiber, Stuart L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 32
• Pages of publication: 11300 - 11306
• a: 7.7531 ± 0.0014 Å
• b: 6.6125 ± 0.0012 Å
• c: 16.284 ± 0.003 Å
• α: 90°
• β: 94.153 ± 0.003°
• γ: 90°
• Cell volume: 832.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No