Information card for entry 1503053

Structure parameters

• Formula: C26 H25 N O2 S
• Calculated formula: C26 H25 N O2 S
• SMILES: C1[C@@H]2C(=C(C[C@@H]2CN1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1.C1[C@H]2C(=C(C[C@H]2CN1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1
• Title of publication: Rh(I)-catalyzed carbonylative carbocyclization of tethered ene- and yne-cyclopropenes.
• Authors of publication: Li, Changkun; Zhang, Hang; Feng, Jiajie; Zhang, Yan; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3082 - 3085
• a: 24.46 ± 0.005 Å
• b: 7.3613 ± 0.0015 Å
• c: 12.014 ± 0.002 Å
• α: 90°
• β: 92.99 ± 0.03°
• γ: 90°
• Cell volume: 2160.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No