Information card for entry 1512568

Structure parameters

• Formula: C23 H20 Cl F3 N2 O4
• Calculated formula: C23 H20 Cl F3 N2 O4
• SMILES: c1c(ccc2c1C1(C(=CCN1C(=O)N2Cc1ccc(cc1)OC)C(=O)OCC)C(F)(F)F)Cl
• Title of publication: Bisphosphine-Triggered One-Pot Sequential [3 + 2]/[3 + 2] Annulation of Allenoates with Cyclic Ketimines
• Authors of publication: Yang, Li-Jun; Wang, Shuai; Nie, Jing; Li, Shen; Ma, Jun-An
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5214
• a: 7.844 ± 0.011 Å
• b: 11.183 ± 0.015 Å
• c: 12.865 ± 0.019 Å
• α: 85.56 ± 0.05°
• β: 85.01 ± 0.04°
• γ: 80.27 ± 0.03°
• Cell volume: 1106 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2778
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No