Crystallography Open Database

Information card for entry 4037051

Preview

Coordinates	4037051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 N O7
Calculated formula	C20 H29 N O7
SMILES	c1(cccc([C@@]23C[C@@H]2C[NH2+]C[C@H]3C)c1)OC(C)C.C(=O)([O-])[C@H](O)[C@@H](O)C(=O)O
Title of publication	Design, Synthesis, and Biological Evaluation of Structurally Rigid Analogues of 4-(3-Hydroxyphenyl)piperidine Opioid Receptor Antagonists.
Authors of publication	Runyon, Scott P.; Kormos, Chad M.; Gichinga, Moses G.; Mascarella, S. Wayne; Navarro, Hernán A; Deschamps, Jeffrey R.; Imler, Gregory H.; Carroll, F. Ivy
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10383 - 10391
a	7.5585 ± 0.0002 Å
b	7.1426 ± 0.0002 Å
c	19.836 ± 0.0005 Å
α	90°
β	97.549 ± 0.002°
γ	90°
Cell volume	1061.61 ± 0.05 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 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	0.0681
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235604 (current)	2019-11-23	cif/ Adding structures of 4037051 via cif-deposit CGI script.	4037051.cif