Information card for entry 7220558

Structure parameters

• Formula: C25 H33 Cl N O4.5
• Calculated formula: C25 H33 Cl N O4.5
• SMILES: [Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2[N+]3([C@@H](CC2)C1)CCCC3.O.O
• Title of publication: Systematic solvate screening of trospium chloride: discovering hydrates of a long-established pharmaceutical
• Authors of publication: Sládková, V.; Skalická, T.; Skořepová, E.; Čejka, J.; Eigner, V.; Kratochvíl, B.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 25
• Pages of publication: 4712
• a: 39.7859 ± 0.0005 Å
• b: 6.9575 ± 0.0001 Å
• c: 17.1898 ± 0.0004 Å
• α: 90°
• β: 100.099 ± 0.0014°
• γ: 90°
• Cell volume: 4684.6 ± 0.14 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0511
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for significantly intense reflections: 1.97
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No