Information card for entry 4034802

Structure parameters

• Formula: C27 H24 N2 O2
• Calculated formula: C27 H24 N2 O2
• SMILES: O1c2n(nc(C)c2[C@@H](C[C@@H](O)C=C1c1ccccc1)c1ccccc1)c1ccccc1.O1c2n(nc(C)c2[C@H](C[C@H](O)C=C1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: DBU-Promoted [4 + 4] Domino Cycloaddition of Ynones with Benzylidenepyrazolones To Access Eight-Membered Cyclic Ethers.
• Authors of publication: Cheng, Cheng; Zhang, Jiayong; Wang, Xue; Miao, Zhiwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5450 - 5457
• a: 10.0279 ± 0.001 Å
• b: 10.7137 ± 0.0011 Å
• c: 12.0696 ± 0.0013 Å
• α: 114.501 ± 0.011°
• β: 105.583 ± 0.009°
• γ: 99.683 ± 0.009°
• Cell volume: 1077.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No