Crystallography Open Database

Information card for entry 1557921

Preview

Coordinates	1557921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H86 N12 O16
Calculated formula	C70 H86 N12 O16
SMILES	O=C(N[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O[C@@H]1C)Cc1ccc(O)cc1)CC(C)C)C(C)C)CCC2)[C@@H](O)c1ccccc1)CC(=O)N)Cc1c2c(c[nH]1)cccc2)CO)/C=C/c1c(cccc1)/C=C/C
Title of publication	Production of Antitubercular Depsipeptides via Biosynthetic Engineering of Cinnamoyl Units
Authors of publication	Yang, Zhijie; Sun, Changli; Liu, Zhiyong; Liu, Qing; Zhang, Tianyu; Ju, Jianhua; Ma, Junying
Journal of publication	Journal of Natural Products
Year of publication	2020
a	12.6264 ± 0.0001 Å
b	21.0187 ± 0.0002 Å
c	15.1875 ± 0.0001 Å
α	90°
β	104.475 ± 0.001°
γ	90°
Cell volume	3902.67 ± 0.06 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
251191 (current)	2020-04-27	cif/ Adding structures of 1557921 via cif-deposit CGI script.	1557921.cif