Information card for entry 7155178

Structure parameters

• Chemical name: (4aR,9aR)-6-bromo-4a-ethyl-9-(2-methylbenzyl)-3-phenyl-4,4a,9,9a-tetrahydro-[1,2]oxazino[6,5-b]indole
• Formula: C26 H25 Br N2 O
• Calculated formula: C26 H25 Br N2 O
• SMILES: Brc1ccc2N([C@@H]3ON=C(C[C@@]3(c2c1)CC)c1ccccc1)Cc1c(cccc1)C.Brc1ccc2N([C@H]3ON=C(C[C@]3(c2c1)CC)c1ccccc1)Cc1c(cccc1)C
• Title of publication: Insights into the structural patterns of the antileishmanial activity of bi- and tricyclic N-heterocycles.
• Authors of publication: Herrera, Lizzi; Stephens, David E.; D'Avila, Abigail; George, Kathryn G.; Arman, Hadi; Zhang, Yu; Perry, George; Lleonart, Ricardo; Larionov, Oleg V.; Fernández, Patricia L
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 7053 - 7060
• a: 9.1842 ± 0.0015 Å
• b: 10.542 ± 0.002 Å
• c: 11.953 ± 0.002 Å
• α: 84.992 ± 0.011°
• β: 72.078 ± 0.011°
• γ: 74.256 ± 0.011°
• Cell volume: 1059.8 ± 0.3 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 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: 0.0416
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No