Information card for entry 7119517

Structure parameters

• Formula: C18 H23 N3 O3 S
• Calculated formula: C18 H23 N3 O3 S
• SMILES: s1ccc(C(N(N(=O)=O)Cc2ccccc2)C(=O)NCCCCC)c1
• Title of publication: N-N bond formation in Ugi processes: from nitric acid to libraries of nitramines.
• Authors of publication: Mercalli, Valentina; Nyadanu, Aude; Cordier, Marie; Tron, Gian Cesare; Grimaud, Laurence; El Kaim, Laurent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 2118 - 2121
• a: 9.8097 ± 0.0003 Å
• b: 19.8264 ± 0.0004 Å
• c: 9.5259 ± 0.0003 Å
• α: 90°
• β: 95.136 ± 0.002°
• γ: 90°
• Cell volume: 1845.26 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No