Information card for entry 7157914

Structure parameters

• Formula: C14 H23 Cl N6 O4
• Calculated formula: C14 H23 Cl N6 O4
• SMILES: [Cl-].O.O.c1(c(cc(cc1)C(=[NH2+])N)N)O.[O-]c1c(cc(cc1)C(=[NH2+])N)N
• 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: 8.5903 ± 0.0002 Å
• b: 14.7776 ± 0.0004 Å
• c: 15.1797 ± 0.0004 Å
• α: 87.837 ± 0.002°
• β: 73.679 ± 0.002°
• γ: 82.1 ± 0.002°
• Cell volume: 1831.77 ± 0.08 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 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: 0.046
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No