Information card for entry 4035428

Structure parameters

• Formula: C41 H38 N4 O6
• Calculated formula: C41 H38 N4 O6
• SMILES: c1ccccc1N1C(=O)[C@@]2(C(=N1)C)[C@@H](C(=C)C(=O)OC)[C@H](c1ccc(cc1)OC)[C@@]1([C@H]2c2ccc(cc2)OC)C(=O)N(c2ccccc2)N=C1C.c1ccccc1N1C(=O)[C@]2(C(=N1)C)[C@H](C(=C)C(=O)OC)[C@@H](c1ccc(cc1)OC)[C@]1([C@@H]2c2ccc(cc2)OC)C(=O)N(c2ccccc2)N=C1C
• Title of publication: Lewis-Base-Catalyzed [1 + 2 + 2] Annulation Reaction of Morita-Baylis-Hillman Carbonates with Unsaturated Pyrazolones: Construction of All-Stereogenic Carbon Cyclopentane-Fused Dispiropyrazolones.
• Authors of publication: Liang, Jin-Yan; Shen, Shou-Jie; Chai, Xiao-Qian; Lv, Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12744 - 12752
• a: 22.4758 ± 0.0017 Å
• b: 10.8896 ± 0.0008 Å
• c: 14.8092 ± 0.0011 Å
• α: 90°
• β: 93.616 ± 0.002°
• γ: 90°
• Cell volume: 3617.4 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0726
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No