Information card for entry 7035994

Structure parameters

• Formula: C25 H34 N O3 P S
• Calculated formula: C25 H34 N O3 P S
• SMILES: [P@@]12(=S)[C@@H]3[C@H]([C@@](C(=C1c1ncccc1)C)(C2)C)C(=O)O[C@H]3O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: P-chiral 1-phosphanorbornenes: from asymmetric phospha-Diels-Alder reactions towards ligand design and functionalisation.
• Authors of publication: Möller, Tobias; Wonneberger, Peter; Sárosi, Menyhárt B; Coburger, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1904 - 1917
• a: 12.0155 ± 0.0001 Å
• b: 12.2658 ± 0.0001 Å
• c: 16.7128 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2463.13 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No