Information card for entry 2021439

Structure parameters

• Common name: Promethazine oxalic acid
• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium hydrogen oxalate
• Formula: C19 H22 N2 O4 S
• Calculated formula: C19 H22 N2 O4 S
• SMILES: S1c2c(N(CC([NH+](C)C)C)c3ccccc13)cccc2.[O-]C(=O)C(=O)O
• 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: 8.684 ± 0.0005 Å
• b: 11.3871 ± 0.0005 Å
• c: 20.0923 ± 0.0011 Å
• α: 104.106 ± 0.004°
• β: 90.386 ± 0.004°
• γ: 108.34 ± 0.005°
• Cell volume: 1821.53 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes