Crystallography Open Database

Information card for entry 1517839

Preview

Coordinates	1517839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 N6 O10
Calculated formula	C39 H52 N6 O10
SMILES	O=C1N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C[C@@H](C[C@H]2C(=O)OC[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccccc2)C(=O)N2CCC[C@@H]12)C.OC
Title of publication	Total Synthesis and Antibacterial Testing of the A54556 Cyclic Acyldepsipeptides Isolated from Streptomyces hawaiiensis.
Authors of publication	Goodreid, Jordan D.; Wong, Keith; Leung, Elisa; McCaw, Shannon E.; Gray-Owen, Scott D; Lough, Alan; Houry, Walid A.; Batey, Robert A.
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	10
Pages of publication	2170 - 2181
a	11.559 ± 0.002 Å
b	15.64 ± 0.003 Å
c	21.53 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3892.3 ± 1.2 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
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	0.0336
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517839.cif
127116	2014-11-12	cif/ Updating files of 1517839 Original log message: Adding full bibliography for 1517839.cif.	1517839.cif
124279	2014-09-26	cif/ Adding structures of 1517839 via cif-deposit CGI script.	1517839.cif