Crystallography Open Database

Information card for entry 4027252

Preview

Coordinates	4027252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 N O7
Calculated formula	C32 H41 N O7
SMILES	O1N(=O)=C([C@H](C[C@@H]1O[C@H]1[C@@H](CCCC1)c1ccccc1)c1cc(OC2CCCC2)c(OC)cc1)CCC(=O)OC
Title of publication	Synthesis of PDE IVb Inhibitors. 3. Synthesis of (+)-, (-)-, and (\±)-7-[3-(Cyclopentyloxy)-4-methoxyphenyl]hexahydro-3H-pyrrolizin-3-one via Reductive Domino Transformations of 3-β-Carbomethoxyethyl-Substituted Six-Membered Cyclic Nitronates
Authors of publication	Alexey Yu. Sukhorukov; Yaroslav D. Boyko; Yulia V. Nelyubina; Stephane Gerard; Sema L. Ioffe; Vladimir A. Tartakovsky
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5465 - 5469
a	7.7016 ± 0.0003 Å
b	13.849 ± 0.0005 Å
c	26.611 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2838.31 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0402
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178451 (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 4/02/72.	4027252.cif
81324	2013-04-15	cif/ Adding structures of 4027252 via cif-deposit CGI script.	4027252.cif