Crystallography Open Database

Information card for entry 4028070

Preview

Coordinates	4028070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O4
Calculated formula	C19 H22 O4
SMILES	O1c2c(OC)ccc3C[C@@H]4[C@@H]5CCC6(OCCO6)[C@H]1[C@@]5(c23)CC4
Title of publication	Heteroatom Analogues of Hydrocodone: Synthesis and Biological Activity
Authors of publication	Robert D. Giacometti; Jan Duchek; Lukas Werner; Afeef S. Husni; Christopher R. McCurdy; Stephen J. Cutler; D. Phillip Cox; Tomas Hudlicky
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2914 - 2925
a	9.5814 ± 0.0002 Å
b	6.9221 ± 0.0002 Å
c	12.0783 ± 0.0003 Å
α	90°
β	110.016 ± 0.001°
γ	90°
Cell volume	752.69 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178459 (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 4/02/80.	4028070.cif
94121	2014-01-21	cif/ Adding structures of 4028070 via cif-deposit CGI script.	4028070.cif