Crystallography Open Database

Information card for entry 2023070

2023069 << 2023070 >> 2023071

Preview

Coordinates	2023070.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4-Diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbonitrile–dimethylformamide–water (1/1/1)
Formula	C25 H31 N5 O6
Calculated formula	C25 H31 N5 O6
Title of publication	Crystal structure of 2,4-di-amino-5-(4-hy-droxy-3-meth-oxy-phen-yl)-8,8-dimethyl-6-oxo-6,7,8,9-tetra-hydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbo-nitrile-di-methyl-formamide-water (1/1/1).
Authors of publication	Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	396 - 400
a	9.9055 ± 0.0002 Å
b	15.96 ± 0.0003 Å
c	16.4794 ± 0.0004 Å
α	90°
β	106.344 ± 0.002°
γ	90°
Cell volume	2499.98 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.4 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	0.0485
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
291722 (current)	2024-05-06	cif/ Updating files of 2023070 Original log message: Adding full bibliography for 2023070.cif.	2023070.cif
290675	2024-03-27	cif/ Adding structures of 2023070 via cif-deposit CGI script.	2023070.cif