Information card for entry 7125984

Structure parameters

• Chemical name: MM75
• Formula: C17 H17 Cl2 N5 O
• Calculated formula: C17 H17 Cl2 N5 O
• SMILES: c1(ccc(cc1)n1cc(c2cc(c(/C=[NH+]/C3CC3)[nH]2)OC)nn1)Cl.[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: 5.7035 ± 0.0014 Å
• b: 20.182 ± 0.005 Å
• c: 15.891 ± 0.004 Å
• α: 90°
• β: 96.478 ± 0.004°
• γ: 90°
• Cell volume: 1817.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No