Crystallography Open Database

Information card for entry 4080194

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Structure parameters

Formula	C20 H20 Cl N O
Calculated formula	C20 H20 Cl N O
SMILES	Clc1ccc(C(O)C(=C=C2CCCCC2)c2ncccc2)cc1
Title of publication	Unusual Regioselectivity in the Aldehyde Addition Reactions of Allenyl/Propargyl Zirconium Complexes Derived from γ-(2-Pyridyl)propargyl Ethers: Synthesis of Multisubstituted α-Hydroxyallenes
Authors of publication	Fan, Guoqin; Xie, Xin; Liu, Yuanhong; Li, Yuxue
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1636
a	10.9804 ± 0.0014 Å
b	9.1245 ± 0.0011 Å
c	17.616 ± 0.002 Å
α	90°
β	100.796 ± 0.002°
γ	90°
Cell volume	1733.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080194.cif
178690	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/01.	4080194.cif
85873	2013-05-07	cif/ Adding structures of 4080193, 4080194 via cif-deposit CGI script.	4080194.cif