Crystallography Open Database

Information card for entry 7205756

7205755 << 7205756 >> 7205757

Preview

Coordinates	7205756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 Cl2 N3 O3
Calculated formula	C17 H27 Cl2 N3 O3
SMILES	c1ccc2Cc3ccccc3C3C[NH+](CCN3c2[nH+]1)C.[Cl-].[Cl-].O.O.O
Title of publication	Crystal structures of mirtazapine molecular salts
Authors of publication	Sarma, Bipul; Thakuria, Ranjit; Nath, Naba K.; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	3232
a	8.539 ± 0.003 Å
b	13.703 ± 0.004 Å
c	17.468 ± 0.005 Å
α	90°
β	103.311 ± 0.005°
γ	90°
Cell volume	1989 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0606
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
180388 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57.	7205756.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205756.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205756.cif
21004	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205754, 7205755, 7205756, 7205757, 7205758, 7205759, 7205760, 7205761 via cif-deposit CGI script.	7205756.cif