Crystallography Open Database

Information card for entry 4028112

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Structure parameters

Formula	C35 H39 N O4 S
Calculated formula	C35 H39 N O4 S
SMILES	[C@H]1(CC(C)C)C(=C(C(=O)c2ccccc2)[C@@H](CC(=O)C2CCC2)CN1S(=O)(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	Gold-Catalyzed Cycloisomerization of 1,7-Enyne Esters to Structurally Diverse cis-1,2,3,6-Tetrahydropyridin-4-yl Ketones
Authors of publication	Weidong Rao; Sally; Ming Joo Koh; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3183 - 3195
a	13.044 ± 0.0007 Å
b	9.9527 ± 0.0005 Å
c	13.2043 ± 0.0007 Å
α	90°
β	114.231 ± 0.002°
γ	90°
Cell volume	1563.2 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4028112.cif
178460	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 4/02/81.	4028112.cif
94163	2014-01-21	cif/ Adding structures of 4028112 via cif-deposit CGI script.	4028112.cif