Information card for entry 4032929

Structure parameters

• Formula: C30 H30 O4 S
• Calculated formula: C30 H30 O4 S
• SMILES: S(=O)(=O)([C@@H]1C[C@@H](c2cc(OC)c3c(c2[C@H]1c1ccccc1)cc(OC)cc3)C)c1ccc(C)cc1.S(=O)(=O)([C@H]1C[C@H](c2cc(OC)c3c(c2[C@@H]1c1ccccc1)cc(OC)cc3)C)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: 9.3547 ± 0.0004 Å
• b: 15.8152 ± 0.0007 Å
• c: 16.7422 ± 0.0008 Å
• α: 90°
• β: 93.334 ± 0.002°
• γ: 90°
• Cell volume: 2472.76 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No