Information card for entry 2242040

Structure parameters

• Common name: Bromo hydroxy seselin
• Chemical name: <i>rac</i>-(9<i>S</i>,10<i>R</i>)-9-Bromo-10-hydroxy-8,8-dimethyl-9,10-dihydro-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-2-one
• Formula: C14 H13 Br O4
• Calculated formula: C14 H13 Br O4
• SMILES: c12c([C@H]([C@@H](C(C)(C)O2)Br)O)c2c(ccc(=O)o2)cc1.c12c([C@@H]([C@H](C(C)(C)O2)Br)O)c2c(ccc(=O)o2)cc1
• Title of publication: Crystal structure of a photobiologically active brominated angular pyranocoumarin: bromo-hydroxy-seselin
• Authors of publication: Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. Mustafizur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 453 - 455
• a: 6.9573 ± 0.0006 Å
• b: 23.465 ± 0.002 Å
• c: 8.3435 ± 0.0007 Å
• α: 90°
• β: 100.79 ± 0.01°
• γ: 90°
• Cell volume: 1338 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes