Crystallography Open Database

Information card for entry 7241132

Preview

Coordinates	7241132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O3
Calculated formula	C20 H18 N O3
SMILES	N1c2c(c(ccc2)/C=C/C(=O)OCC)C(=O)CC1c1ccccc1
Title of publication	Ruthenium-catalyzed, site-selective C–H activation: access to C5-substituted azaflavanone
Authors of publication	Bakthadoss, Manickam; Reddy, Tadiparthi Thirupathi; Sharada, Duddu S.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	52
Pages of publication	31570 - 31574
a	14.1749 ± 0.0009 Å
b	16.1144 ± 0.0008 Å
c	14.9624 ± 0.0011 Å
α	90°
β	91.976 ± 0.006°
γ	90°
Cell volume	3415.7 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1631
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7241132.cif
258040	2020-10-06	cif/ Updating files of 7241132 Original log message: Adding full bibliography for 7241132.cif.	7241132.cif
255684	2020-08-27	cif/ Adding structures of 7241132 via cif-deposit CGI script.	7241132.cif