Information card for entry 4507606

Structure parameters

• Common name: olanzapine nitromethane hydrate
• Formula: C17 H22 N4 O S
• Calculated formula: C17 H22 N4 O S
• SMILES: O.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: 24.352 ± 0.003 Å
• b: 12.3706 ± 0.0013 Å
• c: 15.0182 ± 0.0018 Å
• α: 90°
• β: 125.531 ± 0.005°
• γ: 90°
• Cell volume: 3681.8 ± 0.8 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: 0.0366
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No