Crystallography Open Database

Information card for entry 1559300

Preview

Coordinates	1559300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O6
Calculated formula	C22 H28 O6
SMILES	C1(=O)C2=C(C(=O)O1)C[C@H](C1=C(C[C@H](C2)CCCC)C(=O)OC1=O)CCCCC
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	11.617 ± 0.002 Å
b	12.88 ± 0.003 Å
c	27.194 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4069 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0541
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1386
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
258245 (current)	2020-10-08	cif/ Adding structures of 1559298, 1559299, 1559300 via cif-deposit CGI script.	1559300.cif