Crystallography Open Database

Information card for entry 1561310

Preview

Coordinates	1561310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O5
Calculated formula	C19 H17 N3 O5
SMILES	n12C(Cc3c(O)cccc3)C(=O)N(C(=O)c2nc2c(c1=O)cccc2)C.O
Title of publication	17-Hydroxybrevianamide N and Its N1-Methyl Derivative, Quinazolinones from a Soft-Coral-Derived <i>Aspergillus</i> sp. Fungus: 13<i>S</i> Enantiomers as the True Natural Products.
Authors of publication	Xu, Wei-Feng; Chao, Rong; Hai, Yang; Guo, Yang-Yang; Wei, Mei-Yan; Wang, Chang-Yun; Shao, Chang-Lun
Journal of publication	Journal of natural products
Year of publication	2021
a	8.3911 ± 0.0006 Å
b	8.8058 ± 0.0007 Å
c	13.4606 ± 0.0008 Å
α	95.446 ± 0.006°
β	105.411 ± 0.006°
γ	114.671 ± 0.007°
Cell volume	846.93 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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
263377 (current)	2021-03-27	cif/ Adding structures of 1561310 via cif-deposit CGI script.	1561310.cif