Crystallography Open Database

Information card for entry 1559299

Preview

Coordinates	1559299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N O10
Calculated formula	C28 H29 N O10
SMILES	O1C(=O)C2=C(C[C@H](C3=C(C[C@H]2CCCC)C(=O)OC3=O)[C@H](OC(=O)c2ccc(N(=O)=O)cc2)CCCC)C1=O
Title of publication	Uncovering biosynthetic relationships between antifungal nonadrides and octadrides
Authors of publication	de Mattos-Shipley, Kate M. J.; Spencer, Catherine E.; Greco, Claudio; Heard, David M.; O'Flynn, Daniel E.; Dao, Trong T.; Song, Zhongshu; Mulholland, Nicholas P.; Vincent, Jason L.; Simpson, Thomas J.; Cox, Russell J.; Bailey, Andrew M.; Willis, Christine L.
Journal of publication	Chemical Science
Year of publication	2020
a	11.3164 ± 0.0003 Å
b	6.9373 ± 0.0001 Å
c	17.384 ± 0.0004 Å
α	90°
β	102.274 ± 0.002°
γ	90°
Cell volume	1333.54 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258245 (current)	2020-10-08	cif/ Adding structures of 1559298, 1559299, 1559300 via cif-deposit CGI script.	1559299.cif