Information card for entry 1502565

Structure parameters

• Formula: C30 H30 Cl N O6 S
• Calculated formula: C30 H30 Cl N O6 S
• SMILES: Clc1cc(ccc1)[C@H]1C=C(N(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@@H]1Cc1cc(OC)c(OC)cc21)C(=O)OCC
• Title of publication: Organocatalytic sequential hetero-Diels-Alder and Friedel-Crafts reaction: constructions of fused heterocycles with scaffold diversity.
• Authors of publication: Zhou, Si-Li; Li, Jun-Long; Dong, Lin; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5874 - 5877
• a: 8.185 ± 0.002 Å
• b: 9.222 ± 0.002 Å
• c: 10.247 ± 0.002 Å
• α: 69.237 ± 0.008°
• β: 80.106 ± 0.008°
• γ: 84.347 ± 0.009°
• Cell volume: 711.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No