Information card for entry 2018274

Structure parameters

• Common name: olanzapine
• Chemical name: 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>- thieno[2,3-<i>b</i>][1,5]benzodiazepin
• Formula: C17 H20 N4 S
• Calculated formula: C17 H20 N4 S
• SMILES: s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3
• Title of publication: Polymorphic form IV of olanzapine
• Authors of publication: Thakuria, Ranjit; Nangia, Ashwini
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o461 - o463
• a: 9.913 ± 0.0008 Å
• b: 16.5329 ± 0.0013 Å
• c: 9.9992 ± 0.0008 Å
• α: 90°
• β: 98.023 ± 0.001°
• γ: 90°
• Cell volume: 1622.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0506
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes