Information card for entry 7107256

Structure parameters

• Formula: C20 H26 Cl N3 O2
• Calculated formula: C20 H26 Cl N3 O2
• SMILES: O.[Cl-].[nH]1cccc1c1[nH]c(c(OC)c1)/C=[NH+]/c1ccc(cc1)C(C)(C)C
• Title of publication: Tambjamine alkaloids and related synthetic analogs: efficient transmembrane anion transporters
• Authors of publication: Paulina Iglesias Hernandez; Daniel Moreno; A.Araujo Javier; Toms Torroba; Ricardo Perez-Tomas; Roberto Quesada
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1556
• a: 14.72 ± 0.005 Å
• b: 6.994 ± 0.005 Å
• c: 21.18 ± 0.005 Å
• α: 90 ± 0.005°
• β: 108.909 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2062.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0748
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No