Information card for entry 1546087

Structure parameters

• Formula: C22 H24 Br N O3 S
• Calculated formula: C22 H24 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@@H](/C(=C(\C(=C)c3ccc(OC)cc3)C)C2)C)cc1
• Title of publication: Rhodium-Catalyzed Asymmetric [2 + 2 + 2] Cyclization of 1,6-Enynes with Aliphatic and Aromatic Alkenes.
• Authors of publication: Ueda, Hiroki; Masutomi, Koji; Shibata, Yu; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2913 - 2916
• a: 9.73 ± 0.002 Å
• b: 10.167 ± 0.002 Å
• c: 21.994 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2175.8 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1496
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No