Information card for entry 4031100

Structure parameters

• Formula: C23 H15 Br O
• Calculated formula: C23 H15 Br O
• SMILES: Brc1c2c(c3c4ccccc4ccc3cc2)c2c(c1)ccc(OC)c2
• Title of publication: Synthesis and Resolution of Substituted [5]Carbohelicenes.
• Authors of publication: Usui, Kazuteru; Yamamoto, Kosuke; Shimizu, Takashi; Okazumi, Mieko; Mei, Biao; Demizu, Yosuke; Kurihara, Masaaki; Suemune, Hiroshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6502 - 6508
• a: 11.158 ± 0.002 Å
• b: 6.258 ± 0.0011 Å
• c: 12.637 ± 0.003 Å
• α: 90°
• β: 113.207 ± 0.002°
• γ: 90°
• Cell volume: 811 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No