Crystallography Open Database

Information card for entry 7160411

Preview

Coordinates	7160411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N O2
Calculated formula	C22 H15 N O2
Title of publication	Oxidative annulation of L-phenylalanine using I<sub>2</sub>/DMSO: an easy approach for chemoselective synthesis of 2,3,5-trisubstituted pyridines and 2,5-disubstituted oxazoles.
Authors of publication	Devaraju, Mohankumar; Prasad Dasappa, Jagadeesh
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	14
Pages of publication	3437 - 3442
a	9.5905 ± 0.0013 Å
b	9.8247 ± 0.0013 Å
c	17.961 ± 0.002 Å
α	90°
β	105.033 ± 0.005°
γ	90°
Cell volume	1634.4 ± 0.4 Å³
Cell temperature	297.15 K
Ambient diffraction temperature	297.15 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	0.0898
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
299112 (current)	2025-04-05	cif/ Updating files of 7160411, 7160412, 7160413 Original log message: Adding full bibliography for 7160411--7160413.cif.	7160411.cif
298456	2025-03-15	cif/ Adding structures of 7160411, 7160412, 7160413 via cif-deposit CGI script.	7160411.cif