Information card for entry 1517488

Structure parameters

• Formula: C26 H29 N3 O5
• Calculated formula: C26 H29 N3 O5
• SMILES: N1C(=O)[C@@H](N2C(=C1C(C)C)N=C1OC=CC=C[C@]31OC[C@H]1O[C@@]23OC1(C)C)Cc1ccccc1
• Title of publication: Varioxepine A, a 3H-Oxepine-Containing Alkaloid with a New Oxa-Cage from the Marine Algal-Derived Endophytic Fungus Paecilomyces variotii.
• Authors of publication: Zhang, Peng; Mándi, Attila; Li, Xiao-Ming; Du, Feng-Yu; Wang, Jia-Ning; Li, Xin; Kurtán, Tibor; Wang, Bin-Gui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4834 - 4837
• a: 14.8053 ± 0.0012 Å
• b: 25.638 ± 0.002 Å
• c: 6.416 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2136
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No