Information card for entry 1506723

Structure parameters

• Formula: C13 H13 Br O3
• Calculated formula: C13 H13 Br O3
• SMILES: Brc1ccc2OC(=C)[C@@]([C@@H](O)c2c1)(C(=O)C)C.Brc1ccc2OC(=C)[C@]([C@H](O)c2c1)(C(=O)C)C
• Title of publication: Synthesis of functionalized 2H-1-benzopyrans by DBU-catalyzed reactions of salicylic aldehydes with allenic ketones and esters.
• Authors of publication: Zhao, Gui-Ling; Shi, Yong-Ling; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4527 - 4530
• a: 13.9423 ± 0.0018 Å
• b: 10.7041 ± 0.0014 Å
• c: 17.044 ± 0.002 Å
• α: 90°
• β: 91.314 ± 0.002°
• γ: 90°
• Cell volume: 2543 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No