Information card for entry 4507588

Structure parameters

• Common name: olanzapine 2-butoxyethanol
• Formula: C23 H34 N4 O2 S
• Calculated formula: C23 H34 N4 O2 S
• SMILES: s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3.OCCOCCCC
• 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: 10.442 ± 0.001 Å
• b: 17.7328 ± 0.0015 Å
• c: 15.5165 ± 0.0013 Å
• α: 90°
• β: 126.279 ± 0.005°
• γ: 90°
• Cell volume: 2316.2 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No