Information card for entry 7154474

Structure parameters

• Formula: C16 H21 N O6
• Calculated formula: C16 H21 N O6
• SMILES: C1(=O)C2=C([C@@]34[C@](C[C@H]2N(C(=O)OC(C)(C)C)O4)(COC3)C)CO1.C1(=O)C2=C([C@]34[C@@](C[C@@H]2N(C(=O)OC(C)(C)C)O4)(COC3)C)CO1
• Title of publication: A lactone-fused cyclohexadiene as a versatile platform for diversified synthesis of 5,6,5-tricyclic scaffolds.
• Authors of publication: Shibuya, M.; Sudoh, T.; Kawamura, T.; Yamamoto, Y.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5862 - 5866
• a: 16.6489 ± 0.0007 Å
• b: 9.9633 ± 0.0005 Å
• c: 20.3053 ± 0.0009 Å
• α: 90°
• β: 109.201 ± 0.0012°
• γ: 90°
• Cell volume: 3180.8 ± 0.3 ų
• Cell temperature: 93 ± 0.2 K
• Ambient diffraction temperature: 93 ± 0.2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No