Information card for entry 4038569

Structure parameters

• Chemical name: 9-desmethyl-6-aza(pBrbenzoylated)-artemisinin
• Formula: C19 H20 Br N O6
• Calculated formula: C19 H20 Br N O6
• SMILES: Brc1ccc(C(=O)N2[C@@H]3CC[C@]4(OO[C@]53[C@@H](CC2)CC(=O)O[C@@H]5O4)C)cc1
• Title of publication: Rapid and Systematic Exploration of Chemical Space Relevant to Artemisinins: Anti-malarial Activities of Skeletally Diversified Tetracyclic Peroxides and 6-Aza-artemisinins.
• Authors of publication: Bonepally, Karunakar Reddy; Takahashi, Norihito; Matsuoka, Naoya; Koi, Hikari; Mizoguchi, Haruki; Hiruma, Takahisa; Ochiai, Kyohei; Suzuki, Shun; Yamagishi, Yutaka; Oikawa, Hideaki; Ishiyama, Aki; Hokari, Rei; Iwatsuki, Masato; Otoguro, Kazuhiko; Omura, Satoshi; Kato, Nobutaka; Oguri, Hiroki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.7395 ± 0.0006 Å
• b: 8.783 ± 0.0006 Å
• c: 11.9719 ± 0.0009 Å
• α: 90°
• β: 95.873 ± 0.007°
• γ: 90°
• Cell volume: 914.13 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No