Information card for entry 7158407

Structure parameters

• Chemical name: 19AU04
• Formula: C26 H21 Br2 Cl O
• Calculated formula: C26 H21 Br2 Cl O
• SMILES: BrCCCC(=C(Br)\c1ccc(Cl)cc1)/C1OC(=Cc2c1cccc2)c1ccccc1
• Title of publication: Addition of benzyl ethers to alkynes: a metal-free synthesis of 1<i>H</i>-isochromenes.
• Authors of publication: Kuan, Tzu-Hsuan; Kotipalli, Trimurtulu; Chen, Cheng-Chun; Hou, Duen-Ren
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 47
• Pages of publication: 10390 - 10402
• a: 18.604 ± 0.0008 Å
• b: 12.3733 ± 0.0004 Å
• c: 20.0612 ± 0.0008 Å
• α: 90°
• β: 97.643 ± 0.001°
• γ: 90°
• Cell volume: 4576.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1548
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No