Information card for entry 7155177

Structure parameters

• Chemical name: (4aR^*^,9aR^*^)-4a,9-diallyl-3-phenyl-4,4a,9,9a-tetrahydro-[1,2]oxazino [6,5-b]indole
• Formula: C22 H22 N2 O
• Calculated formula: C22 H22 N2 O
• SMILES: O1N=C(c2ccccc2)C[C@@]2([C@H]1N(c1ccccc21)CC=C)CC=C.O1N=C(c2ccccc2)C[C@]2([C@@H]1N(c1ccccc21)CC=C)CC=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: 9.059 ± 0.002 Å
• b: 9.9601 ± 0.0019 Å
• c: 11.1789 ± 0.0018 Å
• α: 114.934 ± 0.008°
• β: 101.127 ± 0.013°
• γ: 92.311 ± 0.014°
• Cell volume: 889 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No