Information card for entry 4024381

Structure parameters

• Formula: C25 H22 N2 O2 S
• Calculated formula: C25 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@H](c2ccccc2C=CC1)c1c[nH]c2ccccc12)Cc1ccccc1
• Title of publication: Stereoselective Synthesis of Chiral IBR2 Analogues
• Authors of publication: Xiao-Long Qiu; Jiewen Zhu; Guikai Wu; Wen-Hwa Lee; A. Richard Chamberlin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2018 - 2027
• a: 8.4153 ± 0.0009 Å
• b: 13.8166 ± 0.0014 Å
• c: 17.6679 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.3 ± 0.4 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 5
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No