Information card for entry 1502258

Structure parameters

• Formula: C28 H22 N2 O2 S
• Calculated formula: C28 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1N=CC(=C(c2ccccc2)c2ccccc2)C1c1ccccc1)c1ccccc1
• Title of publication: Tandem reaction of propargyl alcohol and N-sulfonylhydrazone: synthesis of dihydropyrazole and its utility in the preparation of 3,3-diarylacrylonitrile.
• Authors of publication: Zhu, Yuanxun; Wen, Shan; Yin, Guangwei; Hong, Deng; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3553 - 3555
• a: 10.7469 ± 0.0004 Å
• b: 12.9651 ± 0.0005 Å
• c: 17.9436 ± 0.0008 Å
• α: 88.426 ± 0.003°
• β: 87.15 ± 0.003°
• γ: 68.296 ± 0.004°
• Cell volume: 2319.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No