Information card for entry 7113055

Structure parameters

• Formula: C33 H30 Cl N O7 S2
• Calculated formula: C33 H30 Cl N O7 S2
• SMILES: c12ccccc1[C@@H]1[C@@H](C(=O)OCC)ON(c3cc(ccc3)Cl)[C@@H]1[C@H]2CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.c12ccccc1[C@H]1[C@H](C(=O)OCC)ON(c3cc(ccc3)Cl)[C@H]1[C@@H]2CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: Highly stereoselective synthesis of indanes with four stereogenic centers via sequential Michael reaction and [3+2] cycloaddition.
• Authors of publication: Chua, Pei Juan; Tan, Bin; Yang, Limin; Zeng, Xiaofei; Zhu, Di; Zhong, Guofu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 7611 - 7613
• a: 9.6853 ± 0.001 Å
• b: 10.361 ± 0.0009 Å
• c: 16.908 ± 0.002 Å
• α: 98.959 ± 0.006°
• β: 94.333 ± 0.006°
• γ: 117.259 ± 0.004°
• Cell volume: 1468.9 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No