Information card for entry 4032923

Structure parameters

• Formula: C28 H26 O3 S
• Calculated formula: C28 H26 O3 S
• SMILES: S(=O)(=O)([C@H]1[C@@H](c2c3c(cccc3)c(O)cc2[C@@H](C)C1)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)([C@@H]1[C@H](c2c3c(cccc3)c(O)cc2[C@H](C)C1)c1ccccc1)c1ccc(C)cc1
• 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: 7.7884 ± 0.0007 Å
• b: 11.6933 ± 0.0011 Å
• c: 12.7018 ± 0.0011 Å
• α: 76.661 ± 0.002°
• β: 80.261 ± 0.002°
• γ: 87.702 ± 0.002°
• Cell volume: 1109.35 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No