Information card for entry 4026993

Structure parameters

• Formula: C8 H6 Br2 O5
• Calculated formula: C8 H6 Br2 O5
• SMILES: c1(cc(c(c(c1)C(=O)O)Br)C(=O)O)Br.O
• Title of publication: Apical Functionalization of Chiral Heterohelicenes
• Authors of publication: Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2074 - 2079
• a: 31.539 ± 0.003 Å
• b: 3.8967 ± 0.0004 Å
• c: 18.5813 ± 0.0017 Å
• α: 90°
• β: 114.991 ± 0.005°
• γ: 90°
• Cell volume: 2069.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No