Crystallography Open Database

Information card for entry 7157500

Preview

Coordinates	7157500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H77 N O6
Calculated formula	C57 H77 N O6
SMILES	C1(=O)[C@]23[C@H]([C@H](Cc4ccccc4)N1)[C@@H](C(=C)[C@H]([C@@H]2/C=C/C[C@@H](CCCC(=O)[C@@H]1[C@@H]2C4=C5[C@@H](C=C6C[C@H](CC[C@@]6([C@H]5CC[C@@]4([C@H](C2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)O)[C@H]1C(=O)O3)C)O)C
Title of publication	Ergocytochalasin A, a polycyclic merocytochalasan from an endophytic fungus Phoma multirostrata XJ-2-1.
Authors of publication	Peng, Xiaogang; Duan, Fangfang; He, Yangzhou; Gao, Ying; Chen, Juan; Chang, Jinling; Ruan, Hanli
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	21
Pages of publication	4056 - 4062
a	12.008 ± 0.001 Å
b	13.0066 ± 0.001 Å
c	34.139 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5331.9 ± 0.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0366
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
252929 (current)	2020-06-05	cif/ Updating files of 7157500 Original log message: Adding full bibliography for 7157500.cif.	7157500.cif
251981	2020-05-12	cif/ Adding structures of 7157500 via cif-deposit CGI script.	7157500.cif