Information card for entry 4516781

Structure parameters

• Formula: C38 H33 Cl4 N3 O13
• Calculated formula: C38 H33 Cl4 N3 O13
• SMILES: ClCCl.ClCCl.O(C(=O)c1ccc(N(=O)=O)cc1)[C@@](C1=CC2=C(C(=O)C=C[C@@]2(C)C[C@H]1OC(=O)c1ccc(N(=O)=O)cc1)C)(C)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Scalable Synthesis of (-)-Thapsigargin.
• Authors of publication: Chu, Hang; Smith, Joel M.; Felding, Jakob; Baran, Phil S.
• Journal of publication: ACS central science
• Year of publication: 2017
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 47 - 51
• a: 8.2491 ± 0.0002 Å
• b: 10.4883 ± 0.0002 Å
• c: 11.6077 ± 0.0003 Å
• α: 82.052 ± 0.001°
• β: 77.374 ± 0.002°
• γ: 88.501 ± 0.001°
• Cell volume: 970.58 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No