Crystallography Open Database

Information card for entry 1569407

Preview

Coordinates	1569407.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-4-(4-methoxyphenyl)-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-3-carbonitrile acetic acid monosolvate
Formula	C22 H18 N2 O6
Calculated formula	C22 H18 N2 O6
SMILES	c1(=O)c2c(c3c(cccc3)o1)OC(=C(C2c1ccc(cc1)OC)C#N)N.C(=O)(C)O
Title of publication	2-Amino-4-(4-methoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile acetic acid monosolvate
Authors of publication	Chakraborty, Bimal Bhushan; Paul, Saurav; Anwar, Siddique; Choudhury, Sudip
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	6
Pages of publication	x230558
a	7.9303 ± 0.0006 Å
b	11.2977 ± 0.0009 Å
c	11.9988 ± 0.0009 Å
α	82.468 ± 0.004°
β	77.379 ± 0.004°
γ	73.419 ± 0.004°
Cell volume	1002.71 ± 0.14 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1569407.cif
284744	2023-07-01	cif/ Adding structures of 1569407 via cif-deposit CGI script.	1569407.cif