Information card for entry 4024525

Structure parameters

• Formula: C24 H19 N3 O2
• Calculated formula: C24 H19 N3 O2
• SMILES: c1ccccc1N1CCN2[C@@H]1N(C(=O)[C@H](C2=O)c1ccccc1)c1ccccc1.c1ccccc1N1CCN2[C@H]1N(C(=O)[C@@H](C2=O)c1ccccc1)c1ccccc1
• 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: 8.2629 ± 0.0001 Å
• b: 17.7278 ± 0.0004 Å
• c: 12.9017 ± 0.0002 Å
• α: 90°
• β: 93.382 ± 0.001°
• γ: 90°
• Cell volume: 1886.59 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No