Information card for entry 4037445

Structure parameters

• Formula: C22 H29 Cl N2 O
• Calculated formula: C22 H29 Cl N2 O
• SMILES: [Cl-].[N+]123CC[C@H]([C@@H]1C[C@H](CC2)[C@H](C3)CC)c1ccnc2ccc(OC)cc12
• Title of publication: Tricyclic Quaternary Ammonium Salts Derived from Cinchona Alkaloids.
• Authors of publication: Boratyński, Przemysław J; Kowalczyk, Rafał; Kobylańska, Anna; Bąkowicz, Julia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12489 - 12493
• a: 8.364 ± 0.0004 Å
• b: 11.4403 ± 0.0008 Å
• c: 21.0151 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2010.9 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No