Information card for entry 2237817

Structure parameters

• Common name: Olanzapine propan-2-ol disolvate
• Chemical name: 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-2-ol disolvate
• Formula: C23 H36 N4 O2 S
• Calculated formula: C23 H36 N4 O2 S
• SMILES: CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C.CC(O)C.CC(O)C
• Title of publication: 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-thieno[2,3-<i>b</i>][1,5]benzodiazepine (olanzapine) propan-2-ol disolvate
• Authors of publication: Bhardwaj, Rajni M.; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o752 - o753
• a: 9.9621 ± 0.0005 Å
• b: 10.8702 ± 0.0006 Å
• c: 12.2298 ± 0.0007 Å
• α: 70.421 ± 0.002°
• β: 74.56 ± 0.002°
• γ: 77.296 ± 0.002°
• Cell volume: 1190.24 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes