Crystallography Open Database

Information card for entry 2312397

Preview

Coordinates	2312397.cif
Original IUCr paper	HTML

Structure parameters

Common name	Carbamazepine–<i>S</i>-naproxen (1/1)
Chemical name	2-Azatricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,9,12,14-heptaene-2-carboxamide; (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoic acid
Formula	C29 H26 N2 O4
Calculated formula	C29 H26 N2 O4
SMILES	O=C(O)[C@H](c1cc2ccc(OC)cc2cc1)C.O=C(N1c2ccccc2C=Cc2c1cccc2)N
Title of publication	Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.
Authors of publication	Guerain, Mathieu; Correia, Natalia T.; Roca-Paixão, Luisa; Chevreau, Hubert; Affouard, Frederic
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	37 - 42
a	33.5486 ± 0.0009 Å
b	26.4223 ± 0.0006 Å
c	5.36515 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4755.84 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for all reflections	0.0777
Weighted residual factors for significantly intense reflections	0.0775
Goodness-of-fit parameter for all reflections	3.4864
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.67132 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300171 (current)	2025-06-24	cif/2: Fixing some Z values and formulae	2312397.cif
290310	2024-03-05	cif/ Adding structures of 2312397 via cif-deposit CGI script.	2312397.cif