Information card for entry 4032926

Structure parameters

• Formula: C29 H28 O3 S
• Calculated formula: C29 H28 O3 S
• SMILES: S(=O)(=O)([C@H]1[C@@H](c2c(cc(O)c3c2cccc3)[C@H](C1)C)c1ccccc1)c1ccc(CC)cc1.S(=O)(=O)([C@@H]1[C@H](c2c(cc(O)c3c2cccc3)[C@@H](C1)C)c1ccccc1)c1ccc(CC)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: 7.629 ± 0.0004 Å
• b: 11.9937 ± 0.0007 Å
• c: 13.0614 ± 0.0006 Å
• α: 74.603 ± 0.002°
• β: 83.167 ± 0.002°
• γ: 87.823 ± 0.002°
• Cell volume: 1144.01 ± 0.1 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: 0.0348
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No