Information card for entry 4508403

Structure parameters

• Formula: C27 H36 Cl N O4
• Calculated formula: C27 H36 Cl N O4
• SMILES: [Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1.OCC
• Title of publication: Trospium Chloride: Unusual Example of Polymorphism Based on Structure Disorder
• Authors of publication: Skořepová, Eliška; Čejka, Jan; Hušák, Michal; Eigner, Václav; Rohlíček, Jan; Šturc, Antonín; Kratochvíl, Bohumil
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5193
• a: 9.7087 ± 0.0006 Å
• b: 14.3561 ± 0.0008 Å
• c: 18.8051 ± 0.0011 Å
• α: 70.573 ± 0.005°
• β: 88.567 ± 0.005°
• γ: 88.179 ± 0.005°
• Cell volume: 2470.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.075
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No