Information card for entry 2231859

Structure parameters

• Chemical name: (5<i>S</i>,6<i>R</i>)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetrahydro-2<i>H</i>- cyclopenta[<i>b</i>]pyran-7-one
• Formula: C15 H15 Br O2
• Calculated formula: C15 H15 Br O2
• SMILES: Br[C@@]1([C@H](C2=C(C1=O)OCCC2)c1ccccc1)C
• Title of publication: (5<i>S</i>,6<i>R</i>)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-cyclopenta[<i>b</i>]pyran-7-one
• Authors of publication: Ieawsuwan, Winai; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2748
• a: 9.2217 ± 0.0011 Å
• b: 11.5041 ± 0.0012 Å
• c: 12.9149 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes