Crystallography Open Database

Information card for entry 1507804

Preview

Coordinates	1507804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H69 N7 O10
Calculated formula	C49 H68.8 N7 O10
SMILES	N12C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H]2CCC1)C)Cc1ccccc1)C)Cc1ccc(O)cc1)C(C)C)CC(C)C)C)Cc1ccccc1.OC.O
Title of publication	Cyclic Heptapeptides, Cordyheptapeptides C-E, from the Marine-Derived Fungus Acremonium persicinum SCSIO 115 and Their Cytotoxic Activities.
Authors of publication	Chen, Ziming; Song, Yongxiang; Chen, Yuchan; Huang, Hongbo; Zhang, Weimin; Ju, Jianhua
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	6
Pages of publication	1215 - 1219
a	12.49951 ± 0.00014 Å
b	13.38735 ± 0.00014 Å
c	14.86156 ± 0.00015 Å
α	90°
β	99.9697 ± 0.0011°
γ	90°
Cell volume	2449.31 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0543
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1507804.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507804.cif
62296	2012-07-07	cif/ Adding structures of 1507804 via cif-deposit CGI script.	1507804.cif