Crystallography Open Database

Information card for entry 2241216

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Structure parameters

Chemical name	(4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-Azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate
Formula	C15 H16 F6 N4 O3
Calculated formula	C15 H16 F6 N4 O3
SMILES	O([C@@H]1[C@@H](F)C(F)(F)C[NH2+]C[C@H]1N=N#N)Cc1ccccc1.[O-]C(=O)C(F)(F)F
Title of publication	Crystal structure of (4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate from synchrotron data
Authors of publication	Patel, Alpesh Ramanlal; Bhadbhade, Mohan M.; Liu, Fei
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1361 - 1365
a	5.878 ± 0.0012 Å
b	34.503 ± 0.007 Å
c	8.812 ± 0.0018 Å
α	90°
β	92.42 ± 0.03°
γ	90°
Cell volume	1785.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1545
Residual factor for significantly intense reflections	0.1163
Weighted residual factors for significantly intense reflections	0.2349
Weighted residual factors for all reflections included in the refinement	0.2613
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.7293 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241216.cif 2241216.hkl
169811	2015-10-29	cif/ hkl/ Adding structures of 2241216 via cif-deposit CGI script.	2241216.cif 2241216.hkl