Information card for entry 4038572

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: O1CCC2=C[C@]3(OO[C@@]42[C@@](CC3)(CCC[C@@H]14)C#N)C.O1CCC2=C[C@@]3(OO[C@]42[C@](CC3)(CCC[C@H]14)C#N)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: 8.848 ± 0.004 Å
• b: 13.727 ± 0.005 Å
• c: 11.346 ± 0.005 Å
• α: 90 ± 0.002°
• β: 111.621 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 1281.1 ± 0.9 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No