Information card for entry 4507600

Structure parameters

• Common name: olanzapine pyridine hydrate
• Formula: C39 H49 N9 O2 S2
• Calculated formula: C39 H49 N9 O2 S2
• SMILES: O.O.n1ccccc1.s1c2Nc3ccccc3N=C(N3CCN(CC3)C)c2cc1C.s1c(cc2c1Nc1c(N=C2N2CCN(CC2)C)cccc1)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: 14.8824 ± 0.0007 Å
• b: 12.7289 ± 0.0007 Å
• c: 20.3218 ± 0.0011 Å
• α: 90°
• β: 93.465 ± 0.002°
• γ: 90°
• Cell volume: 3842.7 ± 0.3 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: 0.0519
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No