Crystallography Open Database

Information card for entry 7061247

Preview

Coordinates	7061247.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AM3-63
Chemical name	2-((9H-fluoren-9-ylidene)methyl)-6-iodo-1,2-diphenyl-2,3-dihydroquinazolin-4(1H)-one
Formula	C35 H25 Cl2 I N2 O
Calculated formula	C35 H25 Cl2 I N2 O
SMILES	c1c2c(ccc1)c1c(C2=CC2(c3ccccc3)N(c3c(cc(cc3)I)C(=O)N2)c2ccccc2)cccc1.C(Cl)Cl
Title of publication	BF3·OEt2 catalyzed synthesis of functionalized 9-fluorene-9-ylidene appended quinazolin-4-ones
Authors of publication	Athira, Mohanakumaran; Smile, Suresh Snoxma; Shanmugam, Ponnusamy
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	6
Pages of publication	2952 - 2961
a	11.086 ± 0.004 Å
b	11.54 ± 0.004 Å
c	12.936 ± 0.004 Å
α	113.666 ± 0.012°
β	91.973 ± 0.014°
γ	94.252 ± 0.013°
Cell volume	1507.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
273392 (current)	2022-03-05	cif/ Updating files of 7061247, 7061248 Original log message: Adding full bibliography for 7061247--7061248.cif.	7061247.cif
272237	2022-01-26	cif/ Adding structures of 7061247, 7061248 via cif-deposit CGI script.	7061247.cif