Crystallography Open Database

Information card for entry 2238861

Preview

Coordinates	2238861.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(-)-(<i>S</i>)-<i>N</i>-Benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide
Formula	C18 H21 Br F N O2
Calculated formula	C18 H21 Br F N O2
SMILES	c1(ccc2c(c1)CC[C@H]([C@H](C[NH2+]Cc1ccccc1)O)O2)F.[Br-]
Title of publication	A triclinic polymorph of ({-})-(<i>S</i>)-<i>N</i>-benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide
Authors of publication	Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1794 - o1795
a	4.9248 ± 0.0002 Å
b	5.5117 ± 0.0002 Å
c	16.3894 ± 0.0007 Å
α	83.721 ± 0.002°
β	89.038 ± 0.002°
γ	86.765 ± 0.002°
Cell volume	441.48 ± 0.03 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238861.cif
92155	2014-01-12	cif/ Adding structures of 2238861 via cif-deposit CGI script.	2238861.cif