Crystallography Open Database

Information card for entry 1546508

Preview

Coordinates	1546508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 N6 Ni O3
Calculated formula	C31 H32 N6 Ni O3
SMILES	[Ni]123N(c4c(C(=[N]2[C@](C(=O)O1)(CCCN=N#N)C)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1
Title of publication	Synthetic Modification within the "RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.
Authors of publication	McKinnie, Shaun M. K.; Wang, Wang; Fischer, Conrad; McDonald, Tyler; Kalin, Kevin R.; Iturrioz, Xavier; Llorens-Cortes, Catherine; Oudit, Gavin Y.; Vederas, John C.
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
Journal volume	60
Journal issue	14
Pages of publication	6408 - 6427
a	10.0992 ± 0.0003 Å
b	20.5006 ± 0.0007 Å
c	13.57 ± 0.0005 Å
α	90°
β	90.2639 ± 0.0005°
γ	90°
Cell volume	2809.5 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200673 (current)	2017-09-12	cif/ Updating files of 1546508 Original log message: Adding full bibliography for 1546508.cif.	1546508.cif
198583	2017-07-09	cif/ Adding structures of 1546508 via cif-deposit CGI script.	1546508.cif