Information card for entry 4032925

Structure parameters

• Formula: C34 H30 O3 S
• Calculated formula: C34 H30 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[C@@H]([C@@H](c1ccc(O)c2ccccc12)c1ccc(cc1)c1ccccc1)CC=C.S(=O)(=O)(c1ccc(cc1)C)[C@H]([C@H](c1ccc(O)c2ccccc12)c1ccc(cc1)c1ccccc1)CC=C
• Title of publication: H2SO4-Mediated Stereocontrolled Annulation of Oxygenated Naphthalenes and 4-Alkenols: One-Pot Synthesis of Tetanthrenes.
• Authors of publication: Chang, Meng-Yang; Hsiao, Yu-Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11594 - 11602
• a: 11.4491 ± 0.0005 Å
• b: 17.7989 ± 0.0006 Å
• c: 26.917 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5485.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No