Crystallography Open Database

Information card for entry 4114322

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Structure parameters

Formula	C17 H20 O2
Calculated formula	C17 H20 O2
SMILES	O[C@@H]1[C@@H]2[C@H](O)CC[C@]32CCCC3=C1c1ccccc1.O[C@H]1[C@H]2[C@@H](O)CC[C@@]32CCCC3=C1c1ccccc1
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	9.65 ± 0.001 Å
b	9.8364 ± 0.0012 Å
c	14.572 ± 0.0017 Å
α	90°
β	91.676 ± 0.003°
γ	90°
Cell volume	1382.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114322.cif
178914	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.	4114322.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114322.cif
67619	2012-10-01	cif/ Adding structures of 4114322 via cif-deposit CGI script.	4114322.cif