Information card for entry 1518537

Structure parameters

• Chemical name: rimonaban monohydrate
• Formula: C22 H23 Cl3 N4 O2
• Calculated formula: C22 H23 Cl3 N4 O2
• SMILES: O.Clc1c(n2nc(c(c2c2ccc(Cl)cc2)C)C(=O)NN2CCCCC2)ccc(Cl)c1
• Title of publication: Formation of new polymorphs without any nucleation step. Desolvation of the rimonabant monohydrate: directional crystallisation concomitant to smooth dehydration.
• Authors of publication: Fours, Baptiste; Cartigny, Yohann; Petit, Samuel; Coquerel, Gérard
• Journal of publication: Faraday discussions
• Year of publication: 2015
• Journal volume: 179
• Pages of publication: 475 - 488
• a: 7.4245 ± 0.0005 Å
• b: 13.2237 ± 0.0008 Å
• c: 24.7183 ± 0.0016 Å
• α: 96.898 ± 0.001°
• β: 96.177 ± 0.001°
• γ: 90.664 ± 0.001°
• Cell volume: 2394.5 ± 0.3 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No