Crystallography Open Database

Information card for entry 4133315

Preview

Coordinates	4133315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O3
Calculated formula	C16 H18 O3
SMILES	O=C1O[C@@H]2[C@@H]([C@@H](C(C)C)C(=O)[C@@H]2C1)c1ccccc1.O=C1O[C@H]2[C@H]([C@H](C(C)C)C(=O)[C@H]2C1)c1ccccc1
Title of publication	Chemodivergent and Diastereoselective Synthesis of γ-Lactones and γ-Lactams: A Heterogeneous Palladium-Catalyzed Oxidative Tandem Process.
Authors of publication	Li, Man-Bo; Inge, A. Ken; Posevins, Daniels; Gustafson, Karl P. J.; Qiu, Youai; Bäckvall, Jan-E
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	44
Pages of publication	14604 - 14608
a	16.0554 ± 0.001 Å
b	6.2996 ± 0.0004 Å
c	14.4609 ± 0.0009 Å
α	90°
β	106.151 ± 0.004°
γ	90°
Cell volume	1404.89 ± 0.16 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
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	0.2342
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243136 (current)	2019-11-26	cif/ Adding structures of 4133315 via cif-deposit CGI script.	4133315.cif