Information card for entry 4021351

Structure parameters

• Chemical name: N-[(2R,3S methyl),2-[(2'-benzyloxyl-1'S-hydroxyl) ethyl]pentanoyl] borane-10,2-sultam
• Formula: C25 H37 N O5 S
• Calculated formula: C25 H37 N O5 S
• SMILES: S1(=O)(=O)N([C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C1)C(=O)[C@H]([C@@H](C)CC)[C@@H](O)COCc1ccccc1
• Title of publication: Oppolzer Sultam Directed Aldol as a Key Step for the Stereoselective Syntheses of Antitumor Antibiotic Belactosin C and Its Synthetic Congeners
• Authors of publication: Gullapalli Kumaraswamy; Mogilisetti Padmaja; Bekkam Markondaiah; Nivedita Jena; Balasubramanian Sridhar; Marelli Udaya Kiran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 337 - 340
• a: 18.3556 ± 0.0013 Å
• b: 11.4102 ± 0.0008 Å
• c: 11.9476 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2502.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No