Information card for entry 4034199

Structure parameters

• Formula: C20 H28 N2 O3
• Calculated formula: C20 H28 N2 O3
• SMILES: O=C1[C@@H]2CC=C(CC[C@H]2[C@]2([C@@H](C1=N#N)[C@H](O)[C@H](CC2=O)C(C)C)C)C
• Title of publication: Total Synthesis of (-)-Pavidolide B: A Ring Contraction Strategy.
• Authors of publication: Rao, Peirong; Hu, Jialei; Xuan, Jun; Ding, Hanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9385 - 9392
• a: 6.7116 ± 0.0004 Å
• b: 13.2895 ± 0.0008 Å
• c: 21.395 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908.3 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No