Information card for entry 7158296

Structure parameters

• Formula: C26 H36 N4 O3 S
• Calculated formula: C26 H36 N4 O3 S
• SMILES: S(=O)(=O)(N1CC2=C(C(=O)[C@H]3[C@]2(C1)C(=CCCC3)/N=N/N(C(C)C)C(C)C)C)c1ccc(cc1)C.S(=O)(=O)(N1CC2=C(C(=O)[C@@H]3[C@@]2(C1)C(=CCCC3)/N=N/N(C(C)C)C(C)C)C)c1ccc(cc1)C
• Title of publication: Synthesis of bicyclic vinyl triazenes by Ficini-type reactions.
• Authors of publication: Bormann, Carl Thomas; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8113 - 8117
• a: 7.80574 ± 0.00008 Å
• b: 34.1537 ± 0.0003 Å
• c: 9.6271 ± 0.00009 Å
• α: 90°
• β: 95.7493 ± 0.0009°
• γ: 90°
• Cell volume: 2553.63 ± 0.04 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No