Crystallography Open Database

Information card for entry 8107678

Preview

Coordinates	8107678.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(2-oxo-2H-chromen-6-yl)-2,5- dihydro-1H-pyrrole-3-carboxylate
Formula	C23 H19 N O7
Calculated formula	C23 H19 N O7
SMILES	o1c(=O)ccc2cc(N3C(=O)C(=C(C3c3ccc(OC)cc3)C(=O)OCC)O)ccc12
Title of publication	The crystal structure of ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(2-oxo-2H-chromen-6-yl)-2,5-dihydro-1H-pyrrole-3-carboxylate, C23H19NO7
Authors of publication	Chakraborty, Bimal Bhushan; Paul, Saurav; Anwar, Siddique; Choudhury, Sudip
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1119 - 1121
a	17.9964 ± 0.0009 Å
b	5.9211 ± 0.0003 Å
c	18.8608 ± 0.001 Å
α	90°
β	98.201 ± 0.003°
γ	90°
Cell volume	1989.23 ± 0.18 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0679
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
287778 (current)	2023-11-24	cif/ Adding structures of 8107678 via cif-deposit CGI script.	8107678.cif