Information card for entry 7157921

Structure parameters

• Formula: C9 H19.669 N3 O5.735
• Calculated formula: C9 H19.6693 N3 O5.73467
• 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: 14.7267 ± 0.0007 Å
• b: 36.335 ± 0.0018 Å
• c: 7.3619 ± 0.0004 Å
• α: 90°
• β: 90.269 ± 0.004°
• γ: 90°
• Cell volume: 3939.3 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No