Information card for entry 4507607

Structure parameters

• Common name: olanzapine 1,2-dimethoxyethane hydrate
• Formula: C19 H27 N4 O2 S
• Calculated formula: C17 H22 N4 O S
• SMILES: N1(CCN(CC1)C)C1=Nc2ccccc2Nc2sc(C)cc12.O
• Title of publication: Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
• Authors of publication: Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1602
• a: 24.4675 ± 0.0013 Å
• b: 12.2298 ± 0.0008 Å
• c: 15.1073 ± 0.0008 Å
• α: 90°
• β: 125.675 ± 0.002°
• γ: 90°
• Cell volume: 3672.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0899
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No