Information card for entry 1505667

Structure parameters

• Formula: C36.5 H41 Cl O10 S2
• Calculated formula: C36.5 H41 Cl O10 S2
• SMILES: S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)C[C@H]2C(=CC1)CCC1=C2C[C@H]([C@H]2[C@H]1CC(C2)(C(=O)OC)C(=O)OC)C(=O)OCC)c1ccccc1.S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)C[C@@H]2C(=CC1)CCC1=C2C[C@@H]([C@@H]2[C@@H]1CC(C2)(C(=O)OC)C(=O)OC)C(=O)OCC)c1ccccc1.ClCCl
• Title of publication: Rh-catalyzed triple allene approach to bicyclo[4.4.0]decene derivatives and its application for the stepwise synthesis of steroid-like tetracyclic skeletons.
• Authors of publication: Lu, Ping; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 25
• Pages of publication: 5319 - 5321
• a: 14.74 ± 0.01 Å
• b: 16.07 ± 0.01 Å
• c: 16.6 ± 0.01 Å
• α: 80.43 ± 0.03°
• β: 73.17 ± 0.03°
• γ: 71.15 ± 0.02°
• Cell volume: 3550 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No