Information card for entry 4517186

Structure parameters

• Formula: C18 H22 N2 O3 S
• Calculated formula: C18 H22 N2 O3 S
• SMILES: S=C(c1cc2c(cc(cc2)N(CC)CC)oc1=O)N1CCOCC1
• Title of publication: Unambiguous Detection of Elevated Levels of Hypochlorous Acid in Double Transgenic AD Mouse Brain.
• Authors of publication: Samanta, Sourav; Govindaraju, Thimmaiah
• Journal of publication: ACS chemical neuroscience
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 4847 - 4853
• a: 13.3839 ± 0.0005 Å
• b: 19.2766 ± 0.0009 Å
• c: 8.6173 ± 0.0003 Å
• α: 90°
• β: 126.48 ± 0.002°
• γ: 90°
• Cell volume: 1787.62 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No