Information card for entry 4036678

Structure parameters

• Common name: pyrimido[2,1-a:4,3-a']diisoquinoline
• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: O=C1N2[C@@H](N3[C@@H]([C@H]1C#N)c1c(CC3)cccc1)c1ccccc1CC2.O=C1N2[C@H](N3[C@H]([C@@H]1C#N)c1c(CC3)cccc1)c1ccccc1CC2
• Title of publication: Stereochemistry and Mechanistic Insight in the [2(k)+2(i)+2(i)] Annulations of Ketenes and Imines.
• Authors of publication: Yang, Zhanhui; He, Wei; Cheng, Baoxiang; Xu, Jiaxi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4506 - 4515
• a: 11.9507 ± 0.001 Å
• b: 8.452 ± 0.0005 Å
• c: 17.0816 ± 0.0014 Å
• α: 90°
• β: 107.7 ± 0.01°
• γ: 90°
• Cell volume: 1643.7 ± 0.2 ų
• Cell temperature: 97.6 K
• Ambient diffraction temperature: 97.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No