Information card for entry 7229653

Structure parameters

• Formula: C18 H25 N O6 S
• Calculated formula: C18 H25 N O6 S
• SMILES: N12C(=O)[C@](O)([C@](O)([C@@H]1CCC2)c1ccc(O)cc1)CC(=O)C.O=S(C)C
• 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: 5.6325 ± 0.0005 Å
• b: 7.9186 ± 0.0007 Å
• c: 10.9501 ± 0.0009 Å
• α: 88.389 ± 0.002°
• β: 83.823 ± 0.001°
• γ: 87.401 ± 0.002°
• Cell volume: 484.92 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No