Information card for entry 7220553

Structure parameters

• Formula: C27 H33 Cl N2 O3
• Calculated formula: C27 H33 Cl N2 O3
• SMILES: [Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@H]2[N+]3([C@H](CC2)C1)CCCC3.N#CC
• 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: 14.9067 ± 0.0004 Å
• b: 9.467 ± 0.0003 Å
• c: 18.6466 ± 0.0005 Å
• α: 90°
• β: 108.471 ± 0.002°
• γ: 90°
• Cell volume: 2495.88 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for significantly intense reflections: 2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No