Information card for entry 4516705

Structure parameters

• Formula: C24 H27 N O4 S
• Calculated formula: C24 H27 N O4 S
• SMILES: S(=O)(=O)(N1CC(=C=C(C)C)[C@@H](C1)[C@H](OC(=O)C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C=C(C)C)[C@H](C1)[C@@H](OC(=O)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: A Redox-Neutral Fe-Catalyzed Cycloisomerization of Enyne Acetates
• Authors of publication: Teske, Johannes; Plietker, Bernd
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7148
• a: 8.6854 ± 0.0006 Å
• b: 11.1584 ± 0.0006 Å
• c: 12.3533 ± 0.0007 Å
• α: 110.734 ± 0.003°
• β: 96.486 ± 0.004°
• γ: 95.657 ± 0.004°
• Cell volume: 1100.08 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No