Information card for entry 4024275

Structure parameters

• Formula: C30 H42 N2 O4 S Si2
• Calculated formula: C30 H42 N2 O4 S Si2
• SMILES: S([C@@]12N(C(=O)CN(C1=O)C)[C@H](CC2=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[Si](C)(C)C
• Title of publication: Asymmetric Synthesis of the ABC-Ring System of the Antitumor Antibiotic MPC1001
• Authors of publication: Jianbiao Peng; Derrick L. J. Clive
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 513 - 519
• a: 7.267 ± 0.0006 Å
• b: 11.5484 ± 0.001 Å
• c: 19.1557 ± 0.0017 Å
• α: 90°
• β: 93.152 ± 0.0012°
• γ: 90°
• Cell volume: 1605.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No