Information card for entry 1514350

Structure parameters

• Formula: C21 H18 Br2 F N3 O
• Calculated formula: C21 H18 Br2 F N3 O
• SMILES: c12ccc(cc1c1cc(ccc1n2C[C@H](CNc1cccc(n1)OC)F)Br)Br
• Title of publication: Discovery of a Neuroprotective Chemical, (S)-N-(3-(3,6-Dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-6-methoxypyridin-2-amine [(-)-P7C3-S243], with Improved Druglike Properties.
• Authors of publication: Naidoo, Jacinth; De Jesus-Cortes, Hector; Huntington, Paula; Estill, Sandi; Morlock, Lorraine K.; Starwalt, Ruth; Mangano, Thomas J.; Williams, Noelle S.; Pieper, Andrew A.; Ready, Joseph M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2014
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 3746 - 3754
• a: 19.716 ± 0.005 Å
• b: 23.201 ± 0.006 Å
• c: 4.2513 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1944.7 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No