Crystallography Open Database

Information card for entry 4034596

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Structure parameters

Formula	C17 H17 Cl N2 O
Calculated formula	C17 H17 Cl N2 O
Title of publication	Solvent-Free Synthesis and Key Intermediate Isolation in Ni<sub>2</sub>Dy<sub>2</sub> Catalyst Development in the Domino Ring-Opening Electrocyclization Reaction of Furfural and Amines.
Authors of publication	Sampani, Stavroula I.; McGown, Andrew; Vargas, Alfredo; Abdul-Sada, Alaa; Tizzard, Graham J.; Coles, Simon J.; Spencer, John; Kostakis, George E.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6858 - 6867
a	21.6654 ± 0.0004 Å
b	9.6032 ± 0.0002 Å
c	29.9888 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6239.4 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.239
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034596.cif
223081	2019-11-04	cif/ Adding structures of 4034595, 4034596 via cif-deposit CGI script.	4034596.cif