Information card for entry 1502357

Structure parameters

• Formula: C30 H23 N3 O2 S
• Calculated formula: C30 H23 N3 O2 S
• SMILES: S(=O)(=O)(Nc1nn2c(c1c1ccccc1)c1ccccc1cc2c1ccccc1)c1ccc(C)cc1
• Title of publication: Three-component reaction of N'-(2-alkynylbenzylidene)hydrazide, alkyne, with sulfonyl azide via a multicatalytic process: a novel and concise approach to 2-amino-H-pyrazolo[5,1-a]isoquinolines.
• Authors of publication: Li, Shaoyu; Luo, Yong; Wu, Jie
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4312 - 4315
• a: 10.497 ± 0.003 Å
• b: 10.773 ± 0.003 Å
• c: 12.762 ± 0.004 Å
• α: 104.976 ± 0.004°
• β: 109.023 ± 0.004°
• γ: 107.143 ± 0.004°
• Cell volume: 1199.2 ± 0.6 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: 0.0616
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No