Information card for entry 2016199

Structure parameters

• Chemical name: rac-3-bromo-2,2,6,6-tetramethyl-3,4-dihydro-2H,6H-1,5-dioxatriphenylene
• Formula: C20 H21 Br O2
• Calculated formula: C20 H21 Br O2
• SMILES: O1C(C)(C)C(Br)Cc2c3OC(C)(C)C=Cc3c3ccccc3c12
• Title of publication: π-Stacked dimers in 6-methoxy-3,3-dimethyl-3<i>H</i>-benzo[<i>f</i>]chromene, and centrosymmetric dimers containing C—H···π(arene) hydrogen bonds in racemic 3-bromo-2,2,6,6-tetramethyl-3,4-dihydro-2<i>H</i>,6<i>H</i>-1,5-dioxatriphenylene
• Authors of publication: Silva, Fernando de C. da; Wardell, James L.; Wardell, Solange M. S. V.; Ferreira, Vitor F.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o568 - o571
• a: 10.735 ± 0.0002 Å
• b: 13.7043 ± 0.0003 Å
• c: 12.0692 ± 0.0002 Å
• α: 90°
• β: 106.343 ± 0.001°
• γ: 90°
• Cell volume: 1703.83 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes