Crystallography Open Database

Information card for entry 4029432

Preview

Coordinates	4029432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 N O6
Calculated formula	C25 H29 N O6
SMILES	C1C[NH+](C)C[C@H]2CCC(=O)[C@H]3Oc4c(OC)cccc4[C@@]123.[O-]C(=O)[C@H](O)c1ccccc1
Title of publication	Synthesis of Enantiopure 10-Nornaltrexones in the Search for Toll-like Receptor 4 Antagonists and Opioid Ligands.
Authors of publication	Selfridge, Brandon R.; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5007 - 5018
a	6.4802 ± 0.0003 Å
b	13.1979 ± 0.0005 Å
c	25.4488 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2176.51 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029432.cif
119218	2014-07-05	cif/ Updating files of 4029432, 4029433 Original log message: Adding full bibliography for 4029432--4029433.cif.	4029432.cif
113032	2014-05-08	cif/ Adding structures of 4029432 via cif-deposit CGI script.	4029432.cif