Information card for entry 4030103

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O(C)c1c2c([C@@]3([C@H]([C@@H]4C(C(=O)OC4)=CC3)CC2)C)ccc1.O(C)c1c2c([C@]3([C@@H]([C@H]4C(C(=O)OC4)=CC3)CC2)C)ccc1
• Title of publication: Divergent Total Synthesis of Triptolide, Triptonide, Tripdiolide, 16-Hydroxytriptolide, and Their Analogues.
• Authors of publication: Xu, Hongtao; Tang, Huanyu; Feng, Huijin; Li, Yuanchao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10110
• a: 12.0634 ± 0.0007 Å
• b: 10.276 ± 0.0006 Å
• c: 12.846 ± 0.0008 Å
• α: 90°
• β: 114.159 ± 0.002°
• γ: 90°
• Cell volume: 1452.96 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No