Information card for entry 7241271

Structure parameters

• Chemical name: 1:1 Cocrystal of Olanzapine and Resorcinol
• Formula: C23 H26 N4 O2 S
• Calculated formula: C23 H26 N4 O2 S
• SMILES: s1c2Nc3ccccc3N=C(N3CCN(CC3)C)c2cc1C.Oc1cc(O)ccc1
• 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: 9.319 ± 0.0005 Å
• b: 11.543 ± 0.0007 Å
• c: 19.5648 ± 0.0012 Å
• α: 90°
• β: 90.064 ± 0.003°
• γ: 90°
• Cell volume: 2104.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No