Crystallography Open Database

Information card for entry 7216208

Preview

Coordinates	7216208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N5 O4 S
Calculated formula	C22 H19 N5 O4 S
SMILES	S1(=O)(=O)N(C)C(=C([O-])c2ccccc12)C(=O)Nc1ncccc1.[nH]1c[nH+]c2ccccc12
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	12.005 ± 0.003 Å
b	13.789 ± 0.003 Å
c	13.81 ± 0.004 Å
α	72.186 ± 0.007°
β	68.682 ± 0.007°
γ	80.962 ± 0.007°
Cell volume	2024.8 ± 0.9 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	0.1858
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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.	7216208.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.	7216208.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.	7216208.cif