Crystallography Open Database

Information card for entry 7064046

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Coordinates	7064046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O3
Calculated formula	C22 H19 N O3
Title of publication	Reversible fluorescence redox switching in activated carbonyl-functionalized fluorophores through the conversion of α-keto esters and α-hydroxy esters
Authors of publication	Sivadas, Deepanjaly K.; Ravi, Sasikala; Padmanaban, Ramanathan; Moon, Dohyun; Anthony, Savarimuthu Philip; Madhu, Vedichi
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	37
Pages of publication	16075 - 16085
a	17.385 ± 0.004 Å
b	9.632 ± 0.0019 Å
c	21.886 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3664.9 ± 1.3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302385 (current)	2025-10-05	cif/ Adding structures of 7064046, 7064047 via cif-deposit CGI script.	7064046.cif