Information card for entry 2242186

Structure parameters

• Common name: Dibromo Methoxy Seselin (DBMS)
• Chemical name: <i>rac</i>-(9<i>S</i>,10<i>R</i>)-3,9-Dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-<i>h</i>]chromen-2(8<i>H</i>)-one
• Formula: C15 H14 Br2 O4
• Calculated formula: C15 H14 Br2 O4
• SMILES: Br[C@H]1C(Oc2c([C@@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C.Br[C@@H]1C(Oc2c([C@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C
• Title of publication: Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically active pyranocoumarin
• Authors of publication: Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 774 - 776
• a: 7.119 ± 0.001 Å
• b: 8.519 ± 0.001 Å
• c: 13.366 ± 0.002 Å
• α: 105.34 ± 0.02°
• β: 90.45 ± 0.01°
• γ: 103.38 ± 0.02°
• Cell volume: 758.4 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes