Information card for entry 4514754

Structure parameters

• Formula: C36 H32 Cl2 N4 O2
• Calculated formula: C36 H32 Cl2 N4 O2
• SMILES: O=C1[C@]2(N(N=C([C@@H]2c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]2N3N([C@H](c4ccccc4)[C@@H]12)CCC3=O.C(Cl)Cl
• Title of publication: Asymmetric Formal [5 + 3] Cycloadditions with Unmodified Morita‒Baylis‒Hillman Alcohols via Double Activation Catalysis
• Authors of publication: Yang, Qian-Qian; Yin, Xiang; He, Xiao-Long; Du, Wei; Chen, Ying-Chun
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1258
• a: 11.3963 ± 0.0002 Å
• b: 10.25731 ± 0.00018 Å
• c: 13.268 ± 0.0002 Å
• α: 90°
• β: 95.0958 ± 0.0016°
• γ: 90°
• Cell volume: 1544.84 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No