Information card for entry 4507597

Structure parameters

• Common name: olanzapine 3-methyl 1-butanol hydrate
• Formula: C22 H34 N4 O2 S
• Calculated formula: C22 H34 N4 O2 S
• SMILES: N1(CCN(CC1)C1=Nc2c(Nc3sc(cc13)C)cccc2)C.OCCC(C)C.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: 12.342 ± 0.0017 Å
• b: 13.3559 ± 0.0018 Å
• c: 14.63 ± 0.002 Å
• α: 105.883 ± 0.006°
• β: 90.29 ± 0.006°
• γ: 92.005 ± 0.006°
• Cell volume: 2317.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No