Crystallography Open Database

Information card for entry 2312484

Preview

Coordinates	2312484.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate–theophylline (1/1)
Formula	C19 H24 N6 O6
Calculated formula	C19 H24 N6 O6
Title of publication	Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.
Authors of publication	González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	6
a	7.5284 ± 0.0014 Å
b	11.2362 ± 0.0018 Å
c	12.2606 ± 0.0012 Å
α	85.742 ± 0.01°
β	76.887 ± 0.012°
γ	79.803 ± 0.015°
Cell volume	993.5 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.1109
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
291770 (current)	2024-05-08	cif/ Adding structures of 2312483, 2312484 via cif-deposit CGI script.	2312484.cif