Crystallography Open Database

Information card for entry 1549221

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Structure parameters

Formula	C24 H18 N2 O2
Calculated formula	C24 H18 N2 O2
SMILES	o1c2ccccc2c2=NC(N(C=c2c1=O)Cc1ccccc1)c1ccccc1
Title of publication	An unprecedented tandem synthesis of fluorescent coumarin-fused pyrimidines via copper-catalyzed cross-dehydrogenative C(sp<sup>3</sup>)-N bond coupling.
Authors of publication	Kumari, Santosh; Shakoor, S. M. Abdul; Khullar, Sadhika; Mandal, Sanjay K.; Sakhuja, Rajeev
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	17
Pages of publication	3220 - 3228
a	21.348 ± 0.004 Å
b	9.871 ± 0.002 Å
c	17.745 ± 0.004 Å
α	90°
β	92.423 ± 0.005°
γ	90°
Cell volume	3736 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549221.cif
230710	2019-11-17	cif/ Updating files of 1549221 Original log message: Adding full bibliography for 1549221.cif.	1549221.cif
207249	2018-04-06	cif/ Adding structures of 1549221 via cif-deposit CGI script.	1549221.cif