Crystallography Open Database

Information card for entry 1552671

Preview

Coordinates	1552671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N2 O6
Calculated formula	C30 H48 N2 O6
SMILES	C1(=O)[C@@H]([C@@H](C[C@@H]([C@H](CCCC[C@@H](C)O)C)OC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](Cc2ccccc2)N1)C)O)C
Title of publication	Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus Colletotrichum sp. S8.
Authors of publication	Feng, Li; Wang, Jia; Liu, Shuai; Zhang, Xue-Jia; Bi, Qi-Rui; Hu, Yan-Yun; Wang, Zhe; Tan, Ning-Hua
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1434 - 1441
a	20.552 ± 0.004 Å
b	24.959 ± 0.004 Å
c	6.0646 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3110.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
222196 (current)	2019-11-04	cif/ Adding structures of 1552671 via cif-deposit CGI script.	1552671.cif