Information card for entry 2013799

Structure parameters

• Chemical name: 2-Amino-5-nitrothiazole monoethanol solvate
• Formula: C5 H9 N3 O3 S
• Calculated formula: C5 H9 N3 O3 S
• SMILES: c1(cnc(N)s1)N(=O)=O.C(C)O
• Title of publication: 2-Amino-5-nitrothiazole monoethanol solvate: triply-interwoven hydrogen-bonded sheets containing centrosymmetric <i>R</i>_<b>2</b>^<b>2</b>(8) and <i>R</i> _<b>10</b>^<b>10</b>(38) rings
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o15 - o18
• a: 13.562 ± 0.002 Å
• b: 5.3311 ± 0.0008 Å
• c: 13.142 ± 0.002 Å
• α: 90°
• β: 117.9 ± 0.006°
• γ: 90°
• Cell volume: 839.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1495
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes