Information card for entry 1534116

Structure parameters

• Formula: C27 H20 N4 O4
• Calculated formula: C27 H20 N4 O4
• SMILES: C(#N)C1([C@]2([C@H]3CC[C@@H]1/C(=C\C=C\c1ccc(N(=O)=O)cc1)C3=O)c1c(N(C2=O)C)cccc1)C#N.C(#N)C1([C@@]2([C@@H]3CC[C@H]1/C(=C\C=C\c1ccc(N(=O)=O)cc1)C3=O)c1c(N(C2=O)C)cccc1)C#N
• Title of publication: Divergent Cyclization Reactions of Morita-Baylis-Hillman Carbonates of 2-Cyclohexenone and Isatylidene Malononitriles.
• Authors of publication: Peng, Jing; Ran, Guang-Yao; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4490 - 4493
• a: 7.3218 ± 0.0003 Å
• b: 32.2827 ± 0.0012 Å
• c: 11.6678 ± 0.0004 Å
• α: 90°
• β: 91.975 ± 0.003°
• γ: 90°
• Cell volume: 2756.25 ± 0.18 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No