Information card for entry 1508794

Structure parameters

• Formula: C25 H22 N2 O2
• Calculated formula: C25 H22 N2 O2
• SMILES: N#CCCCc1c(cc(c2C(=O)c3c(Oc12)cccc3)C)CC1=C(CCC1)C#N
• Title of publication: An organic molecule modulated chemoselective cyclization of alkynyl nitriles tethered to 2-alkyl substituted chromones with multireactive sites.
• Authors of publication: Huang, Liping; Liu, Yang; Xie, Fuchun; Hu, Youhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6122 - 6125
• a: 8.5967 ± 0.0008 Å
• b: 10.5041 ± 0.0009 Å
• c: 12.0568 ± 0.0011 Å
• α: 73.286 ± 0.002°
• β: 75.763 ± 0.002°
• γ: 82.041 ± 0.002°
• Cell volume: 1008.02 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No