Crystallography Open Database

Information card for entry 7159922

Preview

Coordinates	7159922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N O4
Calculated formula	C26 H19 N O4
SMILES	o1c2c3c(OC(=O)c2c(c1Nc1ccccc1)C(=O)c1ccc(cc1)CC)cccc3
Title of publication	PIDA-promoted metal-free [3 + 2] heteroannulation of β-ketothioamides with 4-hydroxy coumarins: chemo-/regioselective access to furo[3,2-<i>c</i>]chromen-4-ones at room temperature.
Authors of publication	Kumar Yadav, Anup; Yadav, Dhananjay; Kumar, Vipin; Ray, Subhasish; Singh, Maya Shankar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	21
Pages of publication	4326 - 4331
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

Version history

Revision	Date	Message	Files
293280 (current)	2024-07-05	cif/ Updating files of 7159921, 7159922 Original log message: Adding full bibliography for 7159921--7159922.cif.	7159922.cif
291426	2024-05-01	cif/ Adding structures of 7159921, 7159922 via cif-deposit CGI script.	7159922.cif