Information card for entry 4033897

Structure parameters

• Formula: C41 H69 Cl6 N O6 S3
• Calculated formula: C41 H69 Cl6 N O6 S3
• Title of publication: Sulfamate Esters Guide C(3)-Selective Xanthylation of Alkanes.
• Authors of publication: Ayer, Suraj K.; Roizen, J. L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3508 - 3523
• a: 9.2495 ± 0.0005 Å
• b: 15.2792 ± 0.0008 Å
• c: 34.4997 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4875.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0903
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No