Crystallography Open Database

Information card for entry 4516487

Preview

Coordinates	4516487.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	7.4491 ± 0.0006 Å
b	14.2402 ± 0.0011 Å
c	18.3131 ± 0.0016 Å
α	87.191 ± 0.006°
β	84.895 ± 0.005°
γ	77.08 ± 0.005°
Cell volume	1885.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.153
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
231339 (current)	2019-11-22	cif/ Adding structures of 4516487 via cif-deposit CGI script.	4516487.cif