Information card for entry 1503959

Structure parameters

• Formula: C31 H30 F6 N2 O3
• Calculated formula: C31 H30 F6 N2 O3
• SMILES: N1([C@@](CO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C)(CN(C(C)(C)C)C1=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Cu(I)-catalyzed diamination of disubstituted terminal olefins: an approach to potent NK1 antagonist.
• Authors of publication: Wen, Yuehong; Zhao, Baoguo; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2365 - 2368
• a: 9.5388 ± 0.0006 Å
• b: 14.56 ± 0.001 Å
• c: 10.9484 ± 0.0007 Å
• α: 90°
• β: 109.057 ± 0.004°
• γ: 90°
• Cell volume: 1437.23 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1293
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No