Information card for entry 1547221

Structure parameters

• Formula: C21 H24 O10
• Calculated formula: C21 H24 O10
• SMILES: O(c1cc(cc(OC)c1O)c1cc(C(=O)O)cc2c1c(OC)c(O)c(OC)c2)C.O.O
• Title of publication: Roseochelin B, an Algaecidal Natural Product Synthesized by the Roseobacter Phaeobacter inhibens in Response to Algal Sinapic Acid.
• Authors of publication: Wang, Rurun; Seyedsayamdost, Mohammad R.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5138 - 5141
• a: 7.1541 ± 0.0004 Å
• b: 12.2169 ± 0.0007 Å
• c: 12.5923 ± 0.0007 Å
• α: 64.384 ± 0.002°
• β: 84.733 ± 0.003°
• γ: 89.351 ± 0.003°
• Cell volume: 987.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No