Information card for entry 2231114

Structure parameters

• Chemical name: 3-(5,5-dioxophenothiazin-10-yl)-<i>N</i>,<i>N</i>,2-trimethylpropanaminium chloride
• Formula: C18 H23 Cl N2 O2 S
• Calculated formula: C18 H23 Cl N2 O2 S
• SMILES: S1(=O)(=O)c2c(N(c3c1cccc3)CC(C)C[NH+](C)C)cccc2.[Cl-]
• Title of publication: Oxomemazine hydrochloride
• Authors of publication: Siddegowda, M. S.; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Ramesh, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1875
• a: 7.6364 ± 0.0007 Å
• b: 10.4177 ± 0.0009 Å
• c: 12.4732 ± 0.001 Å
• α: 103.478 ± 0.007°
• β: 90.624 ± 0.007°
• γ: 109.852 ± 0.008°
• Cell volume: 903.21 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes