Crystallography Open Database

Information card for entry 7159922

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Coordinates	7159922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N O4
Calculated formula	C26 H19 N O4
Title of publication	PIDA-Promoted metal-free [3 + 2] heteroannulation of β-ketothioamides with 4-hydroxy coumarins: chemo-/regioselective access to furo[3,2-c]chromen-4-ones at room temperature
Authors of publication	Yadav, Anup Kumar; Yadav, Dhananjay; Kumar, Vipin; Ray, Subhasish; Singh, Maya Shankar
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	11.5055 ± 0.0005 Å
b	22.2353 ± 0.0008 Å
c	8.1847 ± 0.0004 Å
α	90°
β	107.478 ± 0.005°
γ	90°
Cell volume	1997.21 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1524
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2593
Weighted residual factors for all reflections included in the refinement	0.3435
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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