Information card for entry 4027378

Structure parameters

• Formula: C23 H14 O4
• Calculated formula: C23 H14 O4
• SMILES: C1(=C2C(=O)c3ccccc3C(=C2C2C(c3ccccc3C(=O)C1=2)=O)O)CC
• Title of publication: Unexpected One-Pot Synthesis of Highly Conjugated Pentacyclic Diquinoid Compounds
• Authors of publication: Alessia Coletti; Sara Lentini; Valeria Conte; Barbara Floris; Olga Bortolini; Fabio Sforza; Fabrizia Grepioni; Pierluca Galloni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6873 - 6879
• a: 7.425 ± 0.001 Å
• b: 17.223 ± 0.002 Å
• c: 13.022 ± 0.001 Å
• α: 90°
• β: 96.835 ± 0.01°
• γ: 90°
• Cell volume: 1653.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No