Information card for entry 1503993

Structure parameters

• Formula: C36 H31 N O3 S
• Calculated formula: C36 H31 N O3 S
• SMILES: S(=O)(=O)(NCC(OC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of functionalized indenes via cascade reaction of aziridines and propargyl alcohols.
• Authors of publication: Wang, Shaoyin; Zhu, Yuanxun; Wang, Yanguang; Lu, Ping
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2615 - 2618
• a: 14.1643 ± 0.0018 Å
• b: 10.301 ± 0.0013 Å
• c: 20.838 ± 0.003 Å
• α: 90°
• β: 103.915 ± 0.002°
• γ: 90°
• Cell volume: 2951.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No