Crystallography Open Database

Information card for entry 1546982

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Coordinates	1546982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 N3 Ni O3
Calculated formula	C32 H35 N3 Ni O3
SMILES	[Ni]123[N]([C@](C(=O)O1)(CC(C)C)C)=C(c1c(N2C(=O)[C@H]2[N]3(CCC2)Cc2ccccc2)cccc1)c1ccccc1
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	11.1064 ± 0.0003 Å
b	21.5351 ± 0.0006 Å
c	12.1674 ± 0.0003 Å
α	90°
β	105.031 ± 0.0009°
γ	90°
Cell volume	2810.6 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0213
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200442 (current)	2017-09-11	cif/ Adding structures of 1546982 via cif-deposit CGI script.	1546982.cif