Information card for entry 4032869

Structure parameters

• Formula: C35 H47 Br O5
• Calculated formula: C35 H47 Br O5
• SMILES: Brc1ccc(C(=O)O[C@H]2CC[C@]3([C@]4(O[C@H]4[C@@H]4[C@](O)(C3=O)[C@H]3[C@](CC4)([C@H](CC3)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C2)C)cc1
• Title of publication: Pleurocins A and B: Unusual 11(9 →7)-abeo-Ergostanes and Eringiacetal B: A 13,14-seco-13,14-Epoxyergostane from Fruiting Bodies of Pleurotus eryngii and Their Inhibitory Effects on Nitric Oxide Production.
• Authors of publication: Kikuchi, Takashi; Horii, Yui; Maekawa, Yukina; Masumoto, Yuki; In, Yasuko; Tomoo, Koji; Sato, Hiroyasu; Yamano, Akihito; Yamada, Takeshi; Tanaka, Reiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10611 - 10616
• a: 6.01068 ± 0.00012 Å
• b: 50.8074 ± 0.0009 Å
• c: 10.7946 ± 0.00019 Å
• α: 90°
• β: 106.165 ± 0.0004°
• γ: 90°
• Cell volume: 3166.19 ± 0.1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No