Crystallography Open Database

Information card for entry 7224309

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Structure parameters

Common name	CS1-4FBA
Chemical name	3-(4-fluorobenzyl)-4-(1H-indol-3-yl)-3,4-dihydroquinazolin-2(1H)-one
Formula	C23 H18 F N3 O
Calculated formula	C23 H18 F N3 O
SMILES	Fc1ccc(CN2C(=O)Nc3ccccc3C2c2c3ccccc3[nH]c2)cc1
Title of publication	Hydrophobically directed, catalyst-free, multi-component synthesis of functionalized 3, 4-dihydroquinazolin-2(1H)-ones
Authors of publication	Daggupati, Ramana Venkata; Botla, Vinayak; kumar, V Dileep; USN, Murthy; Chowhan, Raju; Malapaka, Chandrasekharam
Journal of publication	RSC Adv.
Year of publication	2016
a	9.0737 ± 0.0006 Å
b	18.081 ± 0.0011 Å
c	12.2682 ± 0.0007 Å
α	90°
β	111.185 ± 0.004°
γ	90°
Cell volume	1876.7 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224309.cif
176721	2016-02-18	cif/ Adding structures of 7224309 via cif-deposit CGI script.	7224309.cif