Information card for entry 7229652

Structure parameters

• Formula: C20 H20 N2 O4 S
• Calculated formula: C20 H19 N2 O4 S
• SMILES: N12C(=O)C(=C\c3ccccc3)/NC(=O)[C@]1(SC)Cc1c2c(O)ccc1.OC
• Title of publication: Antimicrobial alkaloids produced by the mangrove endophyte Penicillium brocae MA-231 using the OSMAC approach
• Authors of publication: Meng, Ling-Hong; Li, Xiao-Ming; Liu, Yang; Xu, Gang-Ming; Wang, Bin-Gui
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 87
• Pages of publication: 55026
• a: 8.2444 ± 0.0004 Å
• b: 9.9359 ± 0.0004 Å
• c: 11.8715 ± 0.0006 Å
• α: 90°
• β: 110.077 ± 0.003°
• γ: 90°
• Cell volume: 913.37 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No