Information card for entry 1553302

Structure parameters

• Formula: C26 H40 O7
• Calculated formula: C26 H40 O7
• SMILES: Oc1c2c(O[C@@]3(C2)[C@]2(CC[C@@H](O)C([C@@H]2CC[C@H]3C)(C)C)C)c(c(c1)CO)/C=C/C(=O)C.O.O
• Title of publication: Stachybotrysin, an Osteoclast Differentiation Inhibitor from the Marine-Derived Fungus Stachybotrys sp. KCB13F013.
• Authors of publication: Kim, Jong Won; Ko, Sung-Kyun; Kim, Hye-Min; Kim, Gun-Hee; Son, Sangkeun; Kim, Gil Soo; Hwang, Gwi Ja; Jeon, Eun Soo; Shin, Kee-Sun; Ryoo, In-Ja; Hong, Young-Soo; Oh, Hyuncheol; Lee, Kyung Ho; Soung, Nak-Kyun; Hashizume, Daisuke; Nogawa, Toshihiko; Takahashi, Shunji; Kim, Bo Yeon; Osada, Hiroyuki; Jang, Jae-Hyuk; Ahn, Jong Seog
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 2703 - 2708
• a: 10.0971 ± 0.00018 Å
• b: 6.95501 ± 0.00013 Å
• c: 18.0231 ± 0.0003 Å
• α: 90°
• β: 100.84 ± 0.0007°
• γ: 90°
• Cell volume: 1243.1 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No