Information card for entry 4021352

Structure parameters

• Chemical name: N-[(2R)-2-[2'-benzyloxy-1'R-hydroxy)ethy]pentanoyl]borane-10,2-sultam
• Formula: C24 H35 N O5 S
• Calculated formula: C24 H35 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)[C@H]([C@H](O)COCc2ccccc2)CCC)[C@@H]2[C@]3(C1)C([C@H](C2)CC3)(C)C
• 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: 11.1859 ± 0.0009 Å
• b: 18.5274 ± 0.0015 Å
• c: 12.1749 ± 0.001 Å
• α: 90°
• β: 103.256 ± 0.001°
• γ: 90°
• Cell volume: 2456 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No