Information card for entry 4129632

Structure parameters

• Formula: C27 H31 N O8
• Calculated formula: C27 H29 N O7
• SMILES: c1(ccc(cc1)C(=O)OCC1=C[C@@]23C(=C[C@@H]1C(=O)C2=O)[C@]1(CC[C@@H](C([C@@H]1CC3)(C)C)O)C)N(=O)=O.c1(ccc(cc1)C(=O)OCC1=C[C@]23C(=C[C@H]1C(=O)C2=O)[C@@]1(CC[C@H](C([C@H]1CC3)(C)C)O)C)N(=O)=O
• Title of publication: Total Synthesis of Atisane-Type Diterpenoids: Application of Diels-Alder Cycloadditions of Podocarpane-Type Unmasked ortho-Benzoquinones.
• Authors of publication: Song, Liqiang; Zhu, Guili; Liu, Yongjiang; Liu, Bo; Qin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13706 - 13714
• a: 7.3411 ± 0.0004 Å
• b: 11.6358 ± 0.0006 Å
• c: 15.8361 ± 0.0008 Å
• α: 89.249 ± 0.004°
• β: 79.724 ± 0.004°
• γ: 79.991 ± 0.004°
• Cell volume: 1310.53 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0977
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No