Crystallography Open Database

Information card for entry 7119098

7119097 << 7119098 >> 7119099

Preview

Coordinates	7119098.cif
External links	PubChem

Structure parameters

Chemical name	(2S,3S)-3,7-dimethyl-2-(5-methyl-2-oxohexyl)-3- ((E)-6-methyl-3-oxohept-1-en-1-yl)-3,4-dihydronaphthalen-1(2H)-one
Formula	C27 H38 O3
Calculated formula	C27 H38 O3
SMILES	O=C1c2c(ccc(c2)C)C[C@](/C=C/C(=O)CCC(C)C)([C@H]1CC(=O)CCC(C)C)C
Title of publication	N-Heterocyclic carbene-catalyzed desymmetrization of functionalized 1,4-dienes via Stetter Reaction
Authors of publication	Qiqiao Lin; Yuanzhen Li; Deb Kumar Das; Guoxiang Zhang; Zhifei Zhao; Shuang Yang; Xinqiang Fang
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6459
a	5.8458 ± 0.0003 Å
b	12.3784 ± 0.0006 Å
c	16.7657 ± 0.0012 Å
α	90°
β	98.058 ± 0.006°
γ	90°
Cell volume	1201.22 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119098.cif
184126	2016-07-01	cif/ Adding structures of 7119098 via cif-deposit CGI script.	7119098.cif