Information card for entry 7241272

Structure parameters

• Chemical name: 1:1 Cocrystal of Olanzapine and Catechol
• Formula: C23 H26 N4 O2 S
• Calculated formula: C23 H26 N4 O2 S
• SMILES: s1c2Nc3ccccc3N=C(N3CCN(CC3)C)c2cc1C.Oc1c(O)cccc1
• Title of publication: Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations
• Authors of publication: Surampudi, Anuja Venkata Sai Durga; Rajendrakumar, Satyasree; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar; Surov, Artem O.; Voronin, Alexander P.; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 25.972 ± 0.005 Å
• b: 9.1477 ± 0.0016 Å
• c: 19.595 ± 0.004 Å
• α: 90°
• β: 107.679 ± 0.008°
• γ: 90°
• Cell volume: 4435.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No