Information card for entry 7155173

Structure parameters

• Common name: compound 3a
• Formula: C13 H13 N5 O2 S
• Calculated formula: C13 H13 N5 O2 S
• SMILES: s1c(N2CCCC2)ncc1N=Nc1ccc(cc1)N(=O)=O
• 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: 6.0819 ± 0.0003 Å
• b: 32.2686 ± 0.0017 Å
• c: 7.3498 ± 0.0004 Å
• α: 90°
• β: 109.852 ± 0.002°
• γ: 90°
• Cell volume: 1356.71 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No