Crystallography Open Database

Information card for entry 7216215

Preview

Coordinates	7216215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Br2 N3 O8 S
Calculated formula	C21 H15 Br2 N3 O8 S
SMILES	O=C(Nc1[nH+]cccc1)C1=C(O)c2c(S(=O)(=O)N1C)cccc2.BrC1=C([O-])C(=O)C(=C(O)C1=O)Br
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	8.8422 ± 0.0017 Å
b	13.437 ± 0.002 Å
c	19.242 ± 0.004 Å
α	90°
β	100.518 ± 0.011°
γ	90°
Cell volume	2247.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.049
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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.	7216215.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.	7216215.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.	7216215.cif