Crystallography Open Database

Information card for entry 1545408

Preview

Coordinates	1545408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H66 Na O13
Calculated formula	C41 H59 Na O13
SMILES	[Na]12345OC6=C(C(=O)OC6=C)C(=[O]1)C[C@H]1O[C@@H]([C@@H](C[C@H]1C)C)[C@@H]([C@@H](O)[C@H](C(=[O]2)[C@](O)([C@H]1[O]3[C@@](CC1)([C@@H]1[O]4[C@H]([C@]([OH]5)(CC1)[C@H](OC)C)C)CC)C)CC)C.O=C(C)C
Title of publication	Nonthmicin, a Polyether Polyketide Bearing a Halogen-Modified Tetronate with Neuroprotective and Antiinvasive Activity from Actinomadura sp.
Authors of publication	Igarashi, Yasuhiro; Matsuoka, Noriaki; In, Yasuko; Kataura, Tetsushi; Tashiro, Etsu; Saiki, Ikuo; Sudoh, Yuri; Duangmal, Kannika; Thamchaipenet, Arinthip
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	1406 - 1409
a	8.7285 ± 0.0001 Å
b	11.2868 ± 0.0001 Å
c	42.4644 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4183.46 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0379
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
194885 (current)	2017-04-04	cif/ Updating files of 1545408 Original log message: Adding full bibliography for 1545408.cif.	1545408.cif
192922	2017-03-04	cif/ Adding structures of 1545408 via cif-deposit CGI script.	1545408.cif