Information card for entry 4100564

Structure parameters

• Formula: C21 H12.5 Cl N O3 S2
• Calculated formula: C22 H26 Cl N O3 S2
• SMILES: Clc1c(S[C@](C=C=C)(C)C(=O)N2S(=O)(=O)C[C@@]34[C@H]2C[C@@H](CC3)C4(C)C)cccc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 7.5875 ± 0.0015 Å
• b: 28.279 ± 0.006 Å
• c: 10.105 ± 0.002 Å
• α: 90°
• β: 91.42 ± 0.03°
• γ: 90°
• Cell volume: 2167.6 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No