Crystallography Open Database

Information card for entry 1553302

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553302.cif
234077	2019-11-23	cif/ Adding structures of 1553302 via cif-deposit CGI script.	1553302.cif