Information card for entry 7155175

Structure parameters

• Formula: C8 H8 Cl N O
• Calculated formula: C8 H8 Cl N O
• SMILES: ClC/C(=N\O)c1ccccc1
• 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: 11.461 ± 0.003 Å
• b: 18.171 ± 0.005 Å
• c: 7.917 ± 0.002 Å
• α: 90°
• β: 106.77 ± 0.004°
• γ: 90°
• Cell volume: 1578.7 ± 0.7 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No