Information card for entry 1550513

Structure parameters

• Formula: C26 H17 Br O
• Calculated formula: C26 H17 Br O
• SMILES: Brc1c2OC(C=Cc2c2c(c1)cccc2)=C(c1ccccc1)c1ccccc1
• Title of publication: Brønsted acid-catalyzed aromatic annulation of alkoxyallenes with naphthols: a reaction sequence to larger π-conjugated naphthopyrans with aggregation-induced emission characters
• Authors of publication: Zhang, Jinlong; Zhu, Lu; Shen, Kang; Yang, Huameng; Hang, Xiao-Chun; Jiang, Gaoxi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.8537 ± 0.0019 Å
• b: 13.3132 ± 0.0018 Å
• c: 11.8696 ± 0.0017 Å
• α: 90°
• β: 114.474 ± 0.002°
• γ: 90°
• Cell volume: 1848.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No