Information card for entry 7154390

Structure parameters

• Formula: C31 H22 N4
• Calculated formula: C31 H22 N4
• SMILES: c1(ccccc1)c1cc(c(c2ccccc2)nn1)c1c(c2ccccc2)[nH]nc1c1ccccc1
• Title of publication: Efficient approach to 2-hydroxy-2,3-dihydrofuran derivatives and its application for the synthesis of novel 4-(1H-pyrazol-4-yl)pyridazines.
• Authors of publication: Ma, Jun-Rui; Shu, Wen-Ming; Zheng, Kai-Lu; Ni, Fan; Yin, Guo-Dong; Wu, An-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4976 - 4980
• a: 9.0418 ± 0.0019 Å
• b: 11.277 ± 0.002 Å
• c: 12.649 ± 0.003 Å
• α: 90°
• β: 110.94°
• γ: 90°
• Cell volume: 1204.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.511
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No