Information card for entry 4037901

Structure parameters

• Formula: C32 H30 Br6 O3
• Calculated formula: C32 H30 Br6 O3
• SMILES: Brc1c2[C@@]3(C4([C@](c2cc(Br)c1O)(c1c([C@@]4(c2c3cc(Br)c(c2Br)O)CCC)cc(Br)c(c1Br)O)CCC)C)CCC.Brc1c2[C@]3(C4([C@@](c2cc(Br)c1O)(c1c([C@]4(c2c3cc(Br)c(c2Br)O)CCC)cc(Br)c(c1Br)O)CCC)C)CCC
• Title of publication: Solvent Controlled Racemic Resolution of C3-Symmetric Trihydroxytribenzotriquinacenes.
• Authors of publication: Wagner, Philippe; Rominger, Frank; Oeser, Thomas; Mastalerz, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.0964 ± 0.0009 Å
• b: 11.2035 ± 0.001 Å
• c: 15.5435 ± 0.0014 Å
• α: 81.8372 ± 0.0015°
• β: 83.712 ± 0.0015°
• γ: 64.6173 ± 0.0013°
• Cell volume: 1570.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No