Information card for entry 4032930

Structure parameters

• Formula: C31 H34 O5 S2
• Calculated formula: C31 H34 O5 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)[C@H]1[C@@H](c2c3c(cccc3OC)c(O)cc2[C@H](C1)C)c1ccccc1.S(=O)(C)C.S(=O)(=O)(c1ccc(C)cc1)[C@@H]1[C@H](c2c3c(cccc3OC)c(O)cc2[C@@H](C1)C)c1ccccc1.S(=O)(C)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: 8.1394 ± 0.0006 Å
• b: 9.4166 ± 0.0007 Å
• c: 19.4343 ± 0.0015 Å
• α: 95.957 ± 0.002°
• β: 97.141 ± 0.002°
• γ: 109.052 ± 0.002°
• Cell volume: 1380.39 ± 0.18 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: 0.0417
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No