Information card for entry 4024534

Structure parameters

• Formula: C28 H44 N4 O2 S2
• Calculated formula: C28 H44 N4 O2 S2
• SMILES: S1[C@](C(C)C)(C)C(=O)N=C1N[C@@H]1[C@H]2CC[C@@H](C1)C2.S1[C@](C(C)C)(C)C(=O)N=C1N[C@@H]1[C@H]2CC[C@@H](C1)C2
• Title of publication: Two Asymmetric Syntheses of AMG 221, an Inhibitor of 11β-Hydroxysteroid Dehydrogenase Type 1
• Authors of publication: Seb Caille; Sheng Cui; Tsang-Lin Hwang; Xiang Wang; Margaret M. Faul
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3833 - 3842
• a: 12.5603 ± 0.0011 Å
• b: 18.4561 ± 0.0011 Å
• c: 12.4825 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2893.6 ± 0.4 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No