Information card for entry 7155172

Structure parameters

• Common name: Compound 5a
• Formula: C14 H16 N4 O S
• Calculated formula: C14 H16 N4 O S
• SMILES: s1c(N2CCCC2)ncc1N=Nc1ccc(OC)cc1
• Title of publication: New azo-decorated N-pyrrolidinylthiazoles: synthesis, properties and an unexpected remote substituent effect transmission.
• Authors of publication: Boga, Carla; Cino, Silvia; Micheletti, Gabriele; Padovan, Daniele; Prati, Luca; Mazzanti, Andrea; Zanna, Nicola
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 7061 - 7068
• a: 15.239 ± 0.004 Å
• b: 5.9523 ± 0.0015 Å
• c: 16.588 ± 0.004 Å
• α: 90°
• β: 109.134 ± 0.003°
• γ: 90°
• Cell volume: 1421.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No