Information card for entry 7160057

Structure parameters

• Formula: C48 H44 N6 O4 S2
• Calculated formula: C48 H44 N6 O4 S2
• Title of publication: Unexpected dearomatization of <i>N</i>-protected 5-aminopyrazoles at ambient temperature: a simple route to highly functionalized pyrazolines.
• Authors of publication: Natarajan, Pradeep; Chatterjee, Arpita; J, Siddharth Jaya Sajeevan; Peruncheralathan, Saravanan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 31
• Pages of publication: 6288 - 6293
• a: 9.4999 ± 0.0001 Å
• b: 13.2071 ± 0.0003 Å
• c: 17.4714 ± 0.0003 Å
• α: 96.635 ± 0.001°
• β: 100.372 ± 0.001°
• γ: 91.122 ± 0.001°
• Cell volume: 2139.98 ± 0.07 ų
• Cell temperature: 297.9 ± 0.2 K
• Ambient diffraction temperature: 297.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0372
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No