Crystallography Open Database

Information card for entry 4516484

Preview

Coordinates	4516484.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-[(E)-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}iminio)methyl] naphthalen-2-olate
Formula	C21 H17 N3 O4 S
Calculated formula	C21 H17 N3 O4 S
SMILES	S(=O)(=O)(Nc1noc(c1)C)c1ccc(/[NH+]=C/c2c([O-])ccc3ccccc23)cc1
Title of publication	Polymorphism in a Sulfamethoxazole Derivative: Coexistence of Five Polymorphs in Methanol at Room Temperature
Authors of publication	Tahir, Muhammad Nawaz; Shafiq, Zahid; Shad, Hazoor Ahmad; Zia-ur-Rehman,; Karim, Abdul; Naseer, Muhammad Moazzam
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4750
a	12.1116 ± 0.0018 Å
b	11.2257 ± 0.0015 Å
c	14.8557 ± 0.0018 Å
α	90°
β	94.573 ± 0.005°
γ	90°
Cell volume	2013.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1173
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
231336 (current)	2019-11-22	cif/ Adding structures of 4516484 via cif-deposit CGI script.	4516484.cif