Crystallography Open Database

Information card for entry 4027666

Preview

Coordinates	4027666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Cl N O3 S
Calculated formula	C25 H28 Cl N O3 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N1CC2=C(c3ccc(cc3)OC)[C@@H]3[C@H](CCC[C@]2(C3)C1)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	12.578 ± 0.005 Å
b	6.194 ± 0.002 Å
c	14.866 ± 0.006 Å
α	90°
β	108.503 ± 0.01°
γ	90°
Cell volume	1098.3 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	4027666.cif
81751	2013-04-16	cif/ Adding structures of 4027666 via cif-deposit CGI script.	4027666.cif