Information card for entry 2019224

Structure parameters

• Common name: Loxapine succinate
• Chemical name: 4-(2-Chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carcoxypropanoate
• Formula: C22 H24 Cl N3 O5
• Calculated formula: C22 H24 Cl N3 O5
• SMILES: Clc1ccc2Oc3ccccc3N=C(N3CC[NH+](CC3)C)c2c1.[O-]C(=O)CCC(=O)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: 36.1824 ± 0.0005 Å
• b: 7.08622 ± 0.00014 Å
• c: 18.769 ± 0.0002 Å
• α: 90°
• β: 113.84 ± 0.001°
• γ: 90°
• Cell volume: 4401.7 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Goodness-of-fit parameter for all reflections: 2.198
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No