Crystallography Open Database

Information card for entry 4027673

Preview

Structure parameters

Formula	C14 H20 N2 O2
Calculated formula	C14 H20 N2 O2
SMILES	ON1C(c2c(CC1)cccc2)C(=O)NC(C)(C)C
Title of publication	Chlorosilane-Promoted Addition Reaction of Isocyanides to 3,4-Dihydroisoquinoline N-Oxides
Authors of publication	Takahiro Soeta; Shuhei Fujinami; Yutaka Ukaji
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9878 - 9883
a	16.439 ± 0.002 Å
b	8.9834 ± 0.0007 Å
c	18.551 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2739.6 ± 0.5 Å³
Cell temperature	123.2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027673.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027673.cif
81758	2013-04-16	cif/ Adding structures of 4027673 via cif-deposit CGI script.	4027673.cif