Information card for entry 7157913

Structure parameters

• Formula: C18 H31 Cl N6 O6
• Calculated formula: C18 H31 Cl N6 O6
• SMILES: O.O.O.O.[Cl-].c1(c(cc(cc1)C1=[NH+]CCN1)N)O.c1(c(cc(cc1)C1=[NH+]CCN1)N)O
• Title of publication: Amidino substituted 2-aminophenols: biologically important building blocks for the amidino-functionalization of 2-substituted benzoxazoles.
• Authors of publication: Ptiček, Lucija; Hok, Lucija; Grbčić, Petra; Topić, Filip; Cetina, Mario; Rissanen, Kari; Pavelić, Sandra Kraljević; Vianello, Robert; Racané, Livio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2784 - 2793
• a: 20.1831 ± 0.0003 Å
• b: 7.18245 ± 0.00012 Å
• c: 30.464 ± 0.0005 Å
• α: 90°
• β: 102.664 ± 0.0017°
• γ: 90°
• Cell volume: 4308.76 ± 0.12 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No