Crystallography Open Database

Information card for entry 1543978

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Structure parameters

Formula	C21 H15 Cl O8
Calculated formula	C21 H15 Cl O8
SMILES	Cl[C@H]1[C@@H](O)[C@@]23Oc4c5c(ccc4)C(=O)C[C@@H](OC)[C@@]5(Oc4ccc(O)c(C1=O)c34)O2
Title of publication	Cytotoxic and Antibacterial Preussomerins from the Mangrove Endophytic Fungus Lasiodiplodia theobromae ZJ-HQ1.
Authors of publication	Chen, Senhua; Chen, Dongni; Cai, Runlin; Cui, Hui; Long, Yuhua; Lu, Yongjun; Li, Chunyuan; She, Zhigang
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2397 - 2402
a	8.2824 ± 0.0002 Å
b	11.9132 ± 0.0003 Å
c	18.2409 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1799.83 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0393
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543978.cif
186957	2016-10-05	cif/ Updating files of 1543978 Original log message: Adding full bibliography for 1543978.cif.	1543978.cif
186033	2016-08-27	cif/ Adding structures of 1543978 via cif-deposit CGI script.	1543978.cif