Crystallography Open Database

Information card for entry 7248605

Preview

Coordinates	7248605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H6 Cl2 N2 O2
Calculated formula	C15 H6 Cl2 N2 O2
SMILES	Clc1cc2c(n3c(=O)c4c(nc3C2=O)ccc(Cl)c4)cc1
Title of publication	Iodine-promoted amide formation via oxidative cleavage of indoles: novel quinazoline-4(3H)-one and tryptanthrin syntheses
Authors of publication	Le, Phong Q.; Dinh, Van M.; Nguyen, Huong D. T.; Ha, Hiep Q.; Truong, Thanh V.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	22
Pages of publication	15597 - 15603
a	5.6414 ± 0.0002 Å
b	32.4145 ± 0.0013 Å
c	6.7458 ± 0.0003 Å
α	90°
β	97.556 ± 0.002°
γ	90°
Cell volume	1222.85 ± 0.09 Å³
Cell temperature	0 ± 2 K
Ambient diffraction temperature	0 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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