Crystallography Open Database

Information card for entry 1554256

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Structure parameters

Common name	Lithocarpin C
Chemical name	W-55
Formula	C37 H42 O11
Calculated formula	C37 H42 O11
SMILES	O1c2c(cc(cc2OC[C@H]1C(O)(C)C)C)[C@@]12O[C@@H](c3c1c(ccc3O)CC=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	9.34542 ± 0.00007 Å
b	14.58845 ± 0.00013 Å
c	24.65138 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	3360.85 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
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	0.0349
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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.	1554256.cif
237071	2019-11-24	cif/ Adding structures of 1554256, 1554257 via cif-deposit CGI script.	1554256.cif