Information card for entry 1572205

Structure parameters

• Common name: olanzapine
• Formula: C17 H20 N4 S
• Calculated formula: C17 H20 N4 S
• SMILES: s1c(cc2C(=Nc3c(Nc12)cccc3)N1CCN(CC1)C)C
• Title of publication: The crystal structure of olanzapine form III.
• Authors of publication: Anyfanti, Goulielmina; Husanu, Elena; Andrusenko, Iryna; Marchetti, Danilo; Gemmi, Mauro
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 5
• a: 10.708 ± 0.003 Å
• b: 16.476 ± 0.004 Å
• c: 10.065 ± 0.004 Å
• α: 90°
• β: 110.43 ± 0.02°
• γ: 90°
• Cell volume: 1664 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.2015
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections included in the refinement: 2.23
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electrons120keV
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No