Information card for entry 1512569

Structure parameters

• Formula: C36 H32 Br2 F3 N3 O7
• Calculated formula: C36 H32 Br2 F3 N3 O7
• SMILES: c1(ccc(cc1)C1=NO[C@]2([C@@H]1C[C@@]1([C@@]3(c4cc(ccc4N(C(=O)N3C[C@H]21)Cc1ccc(cc1)OC)Br)C(F)(F)F)C(=O)OCC)C(=O)OCC)Br.c1(ccc(cc1)C1=NO[C@@]2([C@H]1C[C@]1([C@]3(c4cc(ccc4N(C(=O)N3C[C@@H]21)Cc1ccc(cc1)OC)Br)C(F)(F)F)C(=O)OCC)C(=O)OCC)Br
• 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: 11.216 ± 0.006 Å
• b: 16.253 ± 0.01 Å
• c: 20.844 ± 0.013 Å
• α: 83.508 ± 0.012°
• β: 82.179 ± 0.016°
• γ: 78.671 ± 0.012°
• Cell volume: 3676 ± 4 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: 0.2072
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No