Crystallography Open Database

Information card for entry 4027668

Preview

Coordinates	4027668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 Cl O2
Calculated formula	C19 H23 Cl O2
SMILES	C(=C1\CCCC21CCC(=O)CCC2)(c1cc(ccc1)OC)\Cl
Title of publication	Synthesis of 2-Azaspiro[4.6]undec-7-enes from N-Tosyl-N-(3-arylpropargyl)-Tethered 3-Methylcyclohex-2-en-1-ols
Authors of publication	Ming-Chang P. Yeh; Chia-Jung Liang; Chern-Wei Fan; Wei-Hang Chiu; Jun-Yuan Lo
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9707 - 9717
a	12.1863 ± 0.0005 Å
b	10.7876 ± 0.0005 Å
c	16.784 ± 0.0006 Å
α	90°
β	131.872 ± 0.002°
γ	90°
Cell volume	1643 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1026
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027668.cif
81753	2013-04-16	cif/ Adding structures of 4027668 via cif-deposit CGI script.	4027668.cif