Information card for entry 7129307

Structure parameters

• Formula: C16 H16 N4 O3 S
• Calculated formula: C16 H16 N4 O3 S
• SMILES: S(=O)(=O)(N1c2c([C@H](N=N#N)[C@@H]1OC)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@@H](N=N#N)[C@H]1OC)cccc2)c1ccc(cc1)C
• Title of publication: cis-3-Azido-2-methoxyindolines as safe and stable precursors to overcome the instability of fleeting 3-azidoindoles
• Authors of publication: Yamashiro, Toshiki; Abe, Takumi; Tanioka, Masaru; Kamino, Shinichiro; Sawada, Daisuke
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 18.1042 ± 0.0001 Å
• b: 8.5594 ± 0.0001 Å
• c: 21.0097 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3255.69 ± 0.04 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No