Information card for entry 4030953

Structure parameters

• Formula: C29 H18 O4
• Calculated formula: C29 H18 O4
• SMILES: O=C(c1ccccc1)c1c(=O)c(c(c2ccccc2)c2occc2c1)C(=O)c1ccccc1
• Title of publication: Modular assembly of furotropones and benzofurotropones, and study of their physicochemical properties.
• Authors of publication: Shirke, Rajendra P.; Ramasastry, S. S. V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4893 - 4903
• a: 9.517 ± 0.003 Å
• b: 21.237 ± 0.008 Å
• c: 11.104 ± 0.004 Å
• α: 90°
• β: 104.868 ± 0.009°
• γ: 90°
• Cell volume: 2169.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1766
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No