Information card for entry 1547357

Structure parameters

• Formula: C25 H25 N2 O5 S2
• Calculated formula: C25 H25 N2 O5 S2
• SMILES: s1cccc1/C1=N/N(S(=O)(=O)c2ccc(cc2)C)C(=O)C[C@@H]([C@H]1C(=O)OCC)c1ccccc1
• Title of publication: Stereoselective Synthesis of Functionalized Tetrahydro-1H-1,2-diazepines by N-Heterocyclic Carbene-Catalyzed [3 + 4] Annulation.
• Authors of publication: Zhu, Shi-Ya; Zhang, Yuanzhen; Wang, Wei; Hui, Xin-Ping
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5380 - 5383
• a: 7.8958 ± 0.0004 Å
• b: 16.9193 ± 0.0006 Å
• c: 18.2874 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2443.04 ± 0.19 ų
• Cell temperature: 290.84 ± 0.1 K
• Ambient diffraction temperature: 290.84 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No