Crystallography Open Database

Information card for entry 7249417

Preview

Coordinates	7249417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O4
Calculated formula	C16 H18 O4
Title of publication	Electrochemistry-enabled Rh-catalyzed regioselective [4 + 1] and [4 + 2] cycloaddition of benzoic acid with alkynyl esters/amides
Authors of publication	Chiu, Wei-Jung; Sun, Chung-Ming
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	21
Pages of publication	10996 - 11002
a	11.7049 ± 0.0003 Å
b	14.686 ± 0.0003 Å
c	8.72913 ± 0.00018 Å
α	90°
β	110.758 ± 0.002°
γ	90°
Cell volume	1403.12 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.059
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
296614 (current)	2024-12-06	cif/ Updating files of 7249417, 7249418 Original log message: Adding full bibliography for 7249417--7249418.cif.	7249417.cif
294993	2024-10-03	cif/ Adding structures of 7249417, 7249418 via cif-deposit CGI script.	7249417.cif