Information card for entry 7150139

Structure parameters

• Formula: C16 H17 N3 O3 S
• Calculated formula: C16 H17 N3 O3 S
• SMILES: n1cc(ccc1N1N=C(CC1(c1ccccc1)O)C)S(=O)(=O)C
• Title of publication: New hydroxy-pyrazoline intermediates, subtle regio-selectivity and relative reaction rate variations observed during acid catalyzed and neutral pyrazole cyclization.
• Authors of publication: Norris, Timothy; Colon-Cruz, Roberto; Ripin, David H. B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1844 - 1849
• a: 15.9809 ± 0.001 Å
• b: 9.4557 ± 0.0006 Å
• c: 10.5313 ± 0.0007 Å
• α: 90°
• β: 90.471 ± 0.001°
• γ: 90°
• Cell volume: 1591.34 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No