Crystallography Open Database

Information card for entry 1505934

Preview

Coordinates	1505934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H49 N O5
Calculated formula	C31.014 H49 N O5
SMILES	O([C@H]1[C@H](C(C)C)CC[C@H](C1)C)CC(=O)N1C[C@H]([C@](C1)(C)[C@H](O)C)c1cc(OC2CCCC2)c(OC)cc1
Title of publication	Preparation of pyrrolidine-based PDE4 inhibitors via enantioselective conjugate addition of alpha-substituted malonates to aromatic nitroalkenes.
Authors of publication	Nichols, Paul J.; Demattei, John A.; Barnett, Bradley R.; Lefur, Nicole A.; Chuang, Tsung-Hsun; Piscopio, Anthony D.; Koch, Kevin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1495 - 1498
a	7.3633 ± 0.0003 Å
b	12.2983 ± 0.0005 Å
c	32.9857 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2987.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1544
Residual factor for significantly intense reflections	0.1017
Weighted residual factors for significantly intense reflections	0.2608
Weighted residual factors for all reflections included in the refinement	0.2973
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505934.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505934.cif
47863	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505934 via cif-deposit CGI script.	1505934.cif