Crystallography Open Database

Information card for entry 4037608

Preview

Coordinates	4037608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H76 N16 O12
Calculated formula	C60 H76 N16 O12
SMILES	[C@@H]12CCCCN1C(=O)CN(C)C(=O)CNC(=O)[C@H]1N(CCCC1)C(=O)[C@H](NC(=O)c1nc3ccccc3nc1)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)CN(C)C(=O)CNC(=O)[C@H]1N(CCCC1)C(=O)[C@H](NC(=O)c1nc3ccccc3nc1)[C@H](NC2=O)C)C
Title of publication	Synthesis and biological evaluation of quinaldopeptin.
Authors of publication	Katayama, Katsushi; Okamura, Takuya; Sunadome, Takuya; Nakagawa, Koji; Takeda, Hiroshi; Shiro, Motoo; Matsuda, Akira; Ichikawa, Satoshi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2580 - 2590
a	24.4859 ± 0.0005 Å
b	11.3635 ± 0.0003 Å
c	14.26 ± 0.001 Å
α	90°
β	125.123 ± 0.009°
γ	90°
Cell volume	3245.3 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243447 (current)	2019-11-26	cif/ Adding structures of 4037608 via cif-deposit CGI script.	4037608.cif