Crystallography Open Database

Information card for entry 1568950

Preview

Coordinates	1568950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O
Calculated formula	C16 H19 N O
Title of publication	Regiodivergent (3 + 2) annulation reactions of oxyallyl cations.
Authors of publication	Protich, Zachary; Lowder, Leah L.; Hughes, Russell P.; Wu, Jimmy
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	19
Pages of publication	5196 - 5203
a	11.82272 ± 0.00018 Å
b	8.08217 ± 0.0001 Å
c	14.6182 ± 0.0002 Å
α	90°
β	111.144 ± 0.0018°
γ	90°
Cell volume	1302.78 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
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
284216 (current)	2023-06-05	cif/ Updating files of 1568950, 1568951, 1568952, 1568953, 1568954 Original log message: Adding full bibliography for 1568950--1568954.cif.	1568950.cif
282811	2023-04-25	cif/ Adding structures of 1568950, 1568951, 1568952, 1568953, 1568954 via cif-deposit CGI script.	1568950.cif