Information card for entry 4032924

Structure parameters

• Formula: C28 H25 F O3 S
• Calculated formula: C28 H25 F O3 S
• SMILES: [C@@H]1(C[C@H](c2cc(c3ccccc3c2[C@@H]1c1ccc(cc1)F)O)C)S(=O)(=O)c1ccc(cc1)C.[C@H]1(C[C@@H](c2cc(c3ccccc3c2[C@H]1c1ccc(cc1)F)O)C)S(=O)(=O)c1ccc(cc1)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: 7.7512 ± 0.0006 Å
• b: 11.678 ± 0.0009 Å
• c: 13.0912 ± 0.001 Å
• α: 74.837 ± 0.002°
• β: 79.922 ± 0.002°
• γ: 86.822 ± 0.002°
• Cell volume: 1126.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No