Crystallography Open Database

Information card for entry 1554257

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Structure parameters

Common name	Lithocarpin A
Chemical name	w-36
Formula	C38 H43 Cl3 O11
Calculated formula	C38 H43 Cl3 O11
SMILES	ClC(Cl)Cl.O1[C@H]2c3c(c(ccc3O)CC=C(C)C)[C@]1(c1cc(cc3OC[C@H](Oc13)C(O)(C)C)C)[C@H]1[C@H]2C(=O)[C@H](OC(=O)C)C[C@H](OC(=O)[C@H]2O[C@@H]12)C
Title of publication	Lithocarpins A–D: four tenellone-macrolide conjugated [4 + 2] hetero-adducts from the deep-sea derived fungus Phomopsis lithocarpus FS508
Authors of publication	Xu, Jianlin; Tan, Haibo; Chen, Yuchan; Li, Saini; Huang, Zilei; Guo, Heng; Li, Haohua; Gao, Xiaoxia; Liu, Hongxin; Zhang, Weimin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	11
Pages of publication	1792
a	12.0999 ± 0.0003 Å
b	8.9388 ± 0.0002 Å
c	17.0397 ± 0.0004 Å
α	90°
β	90.378 ± 0.002°
γ	90°
Cell volume	1842.95 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.094
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.2611
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1554257.cif
237071	2019-11-24	cif/ Adding structures of 1554256, 1554257 via cif-deposit CGI script.	1554257.cif