Crystallography Open Database

Information card for entry 4513532

Preview

Coordinates	4513532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N2 O7
Calculated formula	C34 H34 N2 O7
SMILES	O(c1ccc2c(ccc(c2)C(C(=O)O)C)c1)C.O(c1ccc2c(c1)ccc(c2)C(C(=O)O)C)C.O=C(c1cnccc1)N
Title of publication	Naproxen‒Nicotinamide Cocrystals: Racemic and Conglomerate Structures Generated by CO2Antisolvent Crystallization
Authors of publication	Neurohr, Clémence; Marchivie, Mathieu; Lecomte, Sophie; Cartigny, Yohann; Couvrat, Nicolas; Sanselme, Morgane; Subra-Paternault, Pascale
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4616
a	16.0822 ± 0.0019 Å
b	5.7965 ± 0.0011 Å
c	32.892 ± 0.004 Å
α	90°
β	99.314 ± 0.009°
γ	90°
Cell volume	3025.8 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1772
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
154591 (current)	2015-09-06	cif/ Updating files of 4513532 Original log message: Adding full bibliography for 4513532.cif.	4513532.cif
153432	2015-08-15	cif/ Adding structures of 4513532 via cif-deposit CGI script.	4513532.cif