Information card for entry 7224960

Structure parameters

• Formula: C21 H16 Cl N3 O2
• Calculated formula: C21 H16 Cl N3 O2
• SMILES: Clc1c(C2C(=C(OC3=C2CN(C3=O)Cc2ccccc2)N)C#N)cccc1
• Title of publication: A practical green chemistry approach to synthesize fused bicyclic 4H-pyranes via an amine catalysed 1,4-addition and cyclization cascade
• Authors of publication: Li, Jun-Long; Li, Qiang; Yang, Kai-Chuan; Li, Yi; Zhou, Liang; Han, Bo; Peng, Cheng; Gou, Xiao-Jun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 38875
• a: 19.0108 ± 0.0008 Å
• b: 10.0865 ± 0.0003 Å
• c: 20.7318 ± 0.0009 Å
• α: 90°
• β: 116.291 ± 0.005°
• γ: 90°
• Cell volume: 3564.1 ± 0.3 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No