Information card for entry 7125983

Structure parameters

• Chemical name: MM34
• Formula: C24 H35 Cl2 N5 O3
• Calculated formula: C24 H35 Cl2 N5 O3
• SMILES: c1(ccc(cc1)n1cc(c2cc(c(/C=[NH+]/C3CCCCC3)[nH]2)OC)nn1)Cl.CCCCO.O.[Cl-]
• Title of publication: Click-tambjamines as efficient and tunable bioactive anion transporters.
• Authors of publication: Carreira-Barral, Israel; Mielczarek, Marcin; Alonso-Carrillo, Daniel; Capurro, Valeria; Soto-Cerrato, Vanessa; Pérez Tomás, Ricardo; Caci, Emanuela; García-Valverde, María; Quesada, Roberto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 21
• Pages of publication: 3218 - 3221
• a: 7.9219 ± 0.0002 Å
• b: 9.5881 ± 0.0002 Å
• c: 19.0533 ± 0.0005 Å
• α: 99.49 ± 0.0012°
• β: 91.0584 ± 0.0012°
• γ: 110.626 ± 0.0011°
• Cell volume: 1331.31 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No