Information card for entry 4507599

Structure parameters

• Common name: olanzapine N,N dimethylforamide hydrate
• Formula: C37 H51 N9 O3 S2
• Calculated formula: C37 H51 N9 O3 S2
• SMILES: O.O.N(C)(C)C=O.s1c2Nc3c(cccc3)N=C(N3CCN(CC3)C)c2cc1C.s1c(cc2C(=Nc3c(Nc12)cccc3)N1CCN(CC1)C)C
• 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: 14.9885 ± 0.0009 Å
• b: 12.7558 ± 0.0007 Å
• c: 19.8567 ± 0.0012 Å
• α: 90°
• β: 93.348 ± 0.002°
• γ: 90°
• Cell volume: 3789.9 ± 0.4 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: 0.0674
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No