Information card for entry 2019223

Structure parameters

• Common name: Loxapine succinate monohydrate
• Chemical name: Bis[4-(2-chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid monosolvate monohydrate
• Formula: C44 H52 Cl2 N6 O12
• Calculated formula: C44 H52 Cl2 N6 O12
• SMILES: c1(ccc2c(c1)C(=Nc1c(cccc1)O2)N1CC[NH+](C)CC1)Cl.O.O=C(O)CCC(=O)O.[O-]C(=O)CCC(=O)[O-].c1(ccc2c(c1)C(=Nc1c(cccc1)O2)N1CC[NH+](CC1)C)Cl.O
• Title of publication: A complementary experimental and computational study of loxapine succinate and its monohydrate
• Authors of publication: Bhardwaj, Rajni M.; Johnston, Blair F.; Oswald, Iain D. H.; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1273 - 1278
• a: 9.4171 ± 0.0006 Å
• b: 9.7604 ± 0.0007 Å
• c: 13.7949 ± 0.0009 Å
• α: 74.708 ± 0.002°
• β: 86.102 ± 0.002°
• γ: 65.518 ± 0.002°
• Cell volume: 1111.86 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No