Information card for entry 1554420

Structure parameters

• Formula: C20 H14 O4
• Calculated formula: C20 H14 O4
• SMILES: c1cccc2c1C(=C(CO2)C=O)C1=C(COc2ccccc12)C=O
• Title of publication: Nickel catalyzed synthesis of 4,4′-bichromenes/4,4′-bithiochromenes and their Atropisomerism
• Authors of publication: Muthuramalingam, Somasundaram; Garg, Jai Anand; Karthick, R.; Fox, Thomas; Blacque, Olivier; Venkatesan, Koushik; Ramanathan, Saiganesh; Kabilan, Senthamaraikannan; Balasubramanian, K. K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 134
• a: 8.0844 ± 0.0004 Å
• b: 19.8817 ± 0.001 Å
• c: 10.2123 ± 0.0005 Å
• α: 90°
• β: 109.061 ± 0.002°
• γ: 90°
• Cell volume: 1551.44 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No