Information card for entry 4038571

Structure parameters

• Common name: 6-aza-ART
• Chemical name: 6-aza-artemisinin
• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: O1[C@H]2OC(=O)[C@@H]([C@H]3[C@]42OO[C@@]1(CC[C@H]4N(CC3)C)C)C
• 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: 10.1639 ± 0.0007 Å
• b: 6.2896 ± 0.0004 Å
• c: 22.0115 ± 0.0018 Å
• α: 90°
• β: 93.038 ± 0.007°
• γ: 90°
• Cell volume: 1405.15 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No