Information card for entry 7160054

Structure parameters

• Formula: C23 H21 N3 O3 S
• Calculated formula: C23 H21 N3 O3 S
• 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: 8.4579 ± 0.0001 Å
• b: 11.1076 ± 0.0002 Å
• c: 11.4172 ± 0.0002 Å
• α: 86.767 ± 0.001°
• β: 79.589 ± 0.001°
• γ: 76.363 ± 0.001°
• Cell volume: 1025.11 ± 0.03 ų
• Cell temperature: 295.77 ± 0.03 K
• Ambient diffraction temperature: 295.77 ± 0.03 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: 0.0612
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0332
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No