Information card for entry 7153767

Structure parameters

• Formula: C27 H25 N O2 S
• Calculated formula: C27 H25 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2C(=C)C3(CC3)[C@@]2(c2ccccc12)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C(=C)C3(CC3)[C@]2(c2ccccc12)c1ccccc1)c1ccc(cc1)C
• Title of publication: Thermal induced intramolecular [2 + 2] cycloaddition of allene-ACPs.
• Authors of publication: Chen, Kai; Sun, Run; Xu, Qin; Wei, Yin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 3949 - 3953
• a: 9.835 ± 0.0009 Å
• b: 11.3859 ± 0.0011 Å
• c: 20.5315 ± 0.0018 Å
• α: 95.285 ± 0.002°
• β: 90.429 ± 0.002°
• γ: 103.41 ± 0.002°
• Cell volume: 2225.9 ± 0.4 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: 0.0676
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No