Information card for entry 4507596

Structure parameters

• Common name: olanzapine t-butanol hydrate
• Formula: C21 H35 N4 O3.5 S
• Calculated formula: C21 H35 N4 O3.5 S
• SMILES: C(C)(C)(C)O.O.O.s1c(cc2c1Nc1c(N=C2N2CCN(C)CC2)cccc1)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: 14.2491 ± 0.0009 Å
• b: 12.3838 ± 0.0008 Å
• c: 27.1418 ± 0.0017 Å
• α: 90°
• β: 99.052 ± 0.002°
• γ: 90°
• Cell volume: 4729.7 ± 0.5 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: 0.0672
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No