Information card for entry 4026265

Structure parameters

• Formula: C42 H64 N8 O4
• Calculated formula: C42 H64 N8 O4
• SMILES: [nH]1c2C=N[C@H]3[C@H](N=Cc4[nH]c(C(c5[nH]c(C=N[C@H]6[C@H](N=Cc7[nH]c(C(c1cc2)(C)C)cc7)CCCC6)cc5)(C)C)cc4)CCCC3.OC.OC.OC.OC
• Title of publication: Pyrrole Macrocyclic Ligands for Cu-Catalyzed Asymmetric Henry Reactions
• Authors of publication: Andrea Gualandi; Lucia Cerisoli; Helen Stoeckli-Evans; Diego Savoia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3399 - 3408
• a: 13.8401 ± 0.0008 Å
• b: 14.0384 ± 0.0009 Å
• c: 22.6045 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4391.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1093
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No