Information card for entry 7230548

Structure parameters

• Common name: Olanzapine propan-1-ol
• Chemical name: 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-\ thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-1-ol solvate
• Formula: C20 H28 N4 O S
• Calculated formula: C20 H28 N4 O S
• Title of publication: A random forest model for predicting crystal packing of olanzapine solvates
• Authors of publication: Bhardwaj, Rajni M.; Reutzel-Edens, Susan M.; Johnston, Blair F.; Florence, Alastair J.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 3947
• a: 10.217 ± 0.003 Å
• b: 13.069 ± 0.004 Å
• c: 14.918 ± 0.005 Å
• α: 90°
• β: 95.342 ± 0.007°
• γ: 90°
• Cell volume: 1983.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No