Information card for entry 2021438

Structure parameters

• Common name: Promethazine hydrochloride oxalic acid
• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride oxalic acid hemisolvate
• Formula: C36 H44 Cl2 N4 O4 S2
• Calculated formula: C36 H44 Cl2 N4 O4 S2
• SMILES: c12ccccc1Sc1ccccc1N2CC([NH+](C)C)C.OC(=O)C(=O)O.[Cl-].c12ccccc1Sc1ccccc1N2CC([NH+](C)C)C.[Cl-]
• Title of publication: Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride
• Authors of publication: Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 107 - 119
• a: 10.5507 ± 0.0002 Å
• b: 12.4382 ± 0.0002 Å
• c: 14.2966 ± 0.0003 Å
• α: 90°
• β: 100.445 ± 0.002°
• γ: 90°
• Cell volume: 1845.08 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes