Crystallography Open Database

Information card for entry 1562350

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Structure parameters

Formula	C19 H28 O5
Calculated formula	C19 H28 O5
SMILES	O[C@@]12Oc3c4[C@@H](O[C@H](C)[C@@H](C)c4c(c(O)c3)C)[C@@H]2CCCC1.OC
Title of publication	Penitol A and Penicitols E-I: Citrinin Derivatives from <i>Penicillium citrinum</i> and the Structure Revision of Previously Proposed Analogues.
Authors of publication	Cheng, Meimei; Li, Pinglin; Jiang, Yun; Tang, Xuli; Zhang, Wenjie; Wang, Qi; Li, Guoqiang
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	4
Pages of publication	1345 - 1352
a	8.7654 ± 0.0004 Å
b	12.6378 ± 0.0006 Å
c	15.3841 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1704.18 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.0302
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562350.cif
264810	2021-05-04	cif/ Adding structures of 1562350 via cif-deposit CGI script.	1562350.cif