Crystallography Open Database

Information card for entry 7216205

Preview

Coordinates	7216205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N6 O4 S
Calculated formula	C20 H20 N6 O4 S
SMILES	N#CC.S1(=O)(=O)N(C(=C([O-])c2c1cccc2)C(=O)Nc1ncccc1)C.[nH]1cc[nH+]c1
Title of publication	Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam
Authors of publication	Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5924
a	8.151 ± 0.0005 Å
b	26.5997 ± 0.0017 Å
c	10.1579 ± 0.0007 Å
α	90°
β	113.394 ± 0.003°
γ	90°
Cell volume	2021.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0798
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216205.cif
119394	2014-07-07	cif/ Updating files of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 Original log message: Adding full bibliography for 7216204--7216215.cif.	7216205.cif
114944	2014-05-31	cif/ Adding structures of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 via cif-deposit CGI script.	7216205.cif