Information card for entry 4024524

Structure parameters

• Formula: C25 H21 N3 O2 S
• Calculated formula: C25 H21 N3 O2 S
• SMILES: S=C1N([C@@H]2N(c3ccccc3)CCN2C(=O)[C@H]1c1ccccc1)c1ccc(OC)cc1.S=C1N([C@H]2N(c3ccccc3)CCN2C(=O)[C@@H]1c1ccccc1)c1ccc(OC)cc1
• Title of publication: Thionation of Mesoionics with Isothiocyanates: Evidence Supporting a Four-Step Domino Process and Ruling Out a [2 + 2] Mechanism
• Authors of publication: David Cantillo; Martín Ávalos; Reyes Babiano; Pedro Cintas; José L. Jiménez; Mark E. Light; Juan C. Palacios
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3698 - 3705
• a: 13.5187 ± 0.0003 Å
• b: 7.0193 ± 0.0002 Å
• c: 22.355 ± 0.0006 Å
• α: 90°
• β: 91.322 ± 0.002°
• γ: 90°
• Cell volume: 2120.74 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0926
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No