Information card for entry 2019049

Structure parameters

• Common name: Olanzapine propan-2-one hemisolvate monohydrate
• Chemical name: 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-2-one hemisolvate monohydrate
• Formula: C18.5 H25 N4 O1.5 S
• Calculated formula: C18.5 H25 N4 O1.5 S
• Title of publication: Three new olanzapine structures: the acetic acid monosolvate, and the propan-2-ol and propan-2-one hemisolvate monohydrates
• Authors of publication: Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 781 - 786
• a: 24.5759 ± 0.0014 Å
• b: 12.5608 ± 0.0005 Å
• c: 15.1607 ± 0.0009 Å
• α: 90°
• β: 125.79 ± 0.009°
• γ: 90°
• Cell volume: 3796.3 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes