Crystallography Open Database

Information card for entry 4109036

Preview

Coordinates	4109036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O4
Calculated formula	C20 H25 N O4
SMILES	N1([C@@H]([C@H]2OC(=O)[C@H]([C@H]2C1)c1ccccc1)C(C)C)C(=O)OC(C)(C)C
Title of publication	Butenolide Synthesis by Molybdenum-Mediated Hetero-Pauson-Khand Reaction of Alkynyl Aldehydes
Authors of publication	Javier Adrio; Juan C. Carretero
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	778 - 779
a	6.325 ± 0.005 Å
b	6.363 ± 0.005 Å
c	11.963 ± 0.009 Å
α	99.621 ± 0.018°
β	97.89 ± 0.019°
γ	93.099 ± 0.017°
Cell volume	468.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2531
Weighted residual factors for all reflections included in the refinement	0.2676
Goodness-of-fit parameter for all reflections included in the refinement	1.223
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
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109036.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109036.cif
57787	2012-05-21	cif/ Adding structures of 4109036 via cif-deposit CGI script.	4109036.cif