Information card for entry 1503994

Structure parameters

• Formula: C36 H29 N O2 S
• Calculated formula: C36 H29 N O2 S
• SMILES: S(=O)(=O)(/N=C/C(=C(c1ccccc1)c1ccccc1)/C(=C/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: 10.4922 ± 0.0013 Å
• b: 11.4291 ± 0.0014 Å
• c: 12.9158 ± 0.0015 Å
• α: 88.416 ± 0.002°
• β: 70.878 ± 0.002°
• γ: 84.564 ± 0.002°
• Cell volume: 1456.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No