Crystallography Open Database

Information card for entry 4114320

Preview

Coordinates	4114320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O
Calculated formula	C17 H20 O
Title of publication	Cascade Cyclizations and Couplings Involving Nickel Enolates
Authors of publication	Gireesh M. Mahandru; Andy R. L. Skauge; Sanjoy K. Chowdhury; Kande K. D. Amarasinghe; Mary Jane Heeg; John Montgomery
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13481 - 13485
a	16.0423 ± 0.0015 Å
b	16.0437 ± 0.0016 Å
c	21.991 ± 0.002 Å
α	90°
β	98.632 ± 0.002°
γ	90°
Cell volume	5595.9 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.2863
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	0.766
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
178914 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114320.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114320.cif
67617	2012-10-01	cif/ Adding structures of 4114320 via cif-deposit CGI script.	4114320.cif