Information card for entry 4022461

Structure parameters

• Formula: C67 H84 N4 O2 Ru
• Calculated formula: C67 H84 N4 O2 Ru
• SMILES: [Ru]123(Oc4c(C=[N]1C1=C([N]3=Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC1)cc(cc4C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: trans-Cyclopropyl β-Amino Acid Derivatives via Asymmetric Cyclopropanation Using a (Salen)Ru(II) Catalyst
• Authors of publication: Jason A. Miller; Edward J. Hennessy; Will J. Marshall; Mark A. Scialdone; SonBinh T. Nguyen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7884 - 7886
• a: 19.208 ± 0.003 Å
• b: 15.746 ± 0.002 Å
• c: 19.587 ± 0.003 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 5924 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No