Information card for entry 7153768

Structure parameters

• Formula: C27 H26 Cl N O2 S
• Calculated formula: C27 H26 Cl N O2 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@](C(=C2C)CCCl)(c2c1cccc2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@@](C(=C2C)CCCl)(c2c1cccc2)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: 17.295 ± 0.002 Å
• b: 9.6616 ± 0.0013 Å
• c: 29.081 ± 0.004 Å
• α: 90°
• β: 99.435 ± 0.003°
• γ: 90°
• Cell volume: 4793.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1733
• 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