Crystallography Open Database

Information card for entry 7119162

7119161 << 7119162 >> 7119163

Preview

Coordinates	7119162.cif
External links	PubChem

Structure parameters

Chemical name	piroxicam
Formula	C15 H13 N3 O4 S
Calculated formula	C15 H13 N3 O4 S
SMILES	S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)Nc1ccccn1)C
Title of publication	Selective preparation of elusive and alternative single component polymorphic solid forms through multi-component crystallisation routes
Authors of publication	Lynne H. Thomas; Craig Wales; Chick C. Wilson
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7372
a	7.8557 ± 0.0003 Å
b	10.1043 ± 0.0004 Å
c	10.4713 ± 0.0005 Å
α	80.602 ± 0.002°
β	68.952 ± 0.002°
γ	69.742 ± 0.002°
Cell volume	727.01 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0678
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119162.cif
186020	2016-08-26	cif/ Adding structures of 7119160, 7119161, 7119162, 7119163, 7119164 via cif-deposit CGI script.	7119162.cif