Crystallography Open Database

Information card for entry 1565503

Preview

Coordinates	1565503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 O6
Calculated formula	C24 H30 O6
SMILES	Oc1c(c(OC)c2c(C[C@@H](OC2)C)c1C)c1c(OC)c2c(c(c1O)C)C[C@@H](OC2)C
Title of publication	Penicisteckins A-F, Isochroman-Derived Atropisomeric Dimers from <i>Penicillium steckii</i> HNNU-5B18.
Authors of publication	Wu, Xiao-Zhen; Huang, Wen-Jun; Liu, Wei; Mándi, Attila; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Kurtán, Tibor; Yuan, Cheng-Shan; Zhang, Changsheng
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	11
Pages of publication	2953 - 2960
a	7.9669 ± 0.0001 Å
b	8.8993 ± 0.0001 Å
c	14.7175 ± 0.0001 Å
α	90°
β	97.019 ± 0.001°
γ	90°
Cell volume	1035.65 ± 0.019 Å³
Cell temperature	106 ± 5 K
Ambient diffraction temperature	106 ± 5 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	0.0259
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
271079 (current)	2021-12-04	cif/ Adding structures of 1565503 via cif-deposit CGI script.	1565503.cif