Information card for entry 1503117

Structure parameters

• Formula: C33 H33 Cl3 N2 O6 S
• Calculated formula: C33 H33 Cl3 N2 O6 S
• SMILES: S(=O)(=O)(N1C(=O)[C@]2([C@H](C(=C)c3ccc(cc3)C(=O)OC)CCN(C2=O)Cc2ccccc2)CC1)c1ccc(cc1)C.C(Cl)(Cl)Cl
• Title of publication: Stereoselective spirolactam synthesis via palladium catalyzed arylative allene carbocyclization cascades.
• Authors of publication: Li, Meiling; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3784 - 3787
• a: 5.7619 ± 0.0001 Å
• b: 19.3032 ± 0.0002 Å
• c: 29.1369 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3240.7 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9472
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No