Information card for entry 4507614

Structure parameters

• Common name: olanzapine dihydrate
• Formula: C17 H24 N4 O2 S
• Calculated formula: C17 H24 N4 O2 S
• SMILES: O.O.c12c(cccc1)Nc1c(C(=N2)N2CCN(CC2)C)cc(C)s1
• 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: 9.846 ± 0.002 Å
• b: 12.672 ± 0.003 Å
• c: 14.384 ± 0.003 Å
• α: 90°
• β: 92.724 ± 0.009°
• γ: 90°
• Cell volume: 1792.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No