Crystallography Open Database

Information card for entry 4110277

Preview

Coordinates	4110277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 Cl N3 O3
Calculated formula	C6 H12 Cl N3 O3
SMILES	C(=O)([C@H](Cc1c[nH+]c[nH]1)[NH3+])[O-].[Cl-].O
Title of publication	Determination of Global Structure from Distance and Orientation Constraints in Biological Solids Using Solid-State NMR Spectroscopy
Authors of publication	Loren B. Andreas; Anil K. Mehta; Manish A. Mehta
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	15233 - 15239
a	6.8531 ± 0.0004 Å
b	8.8684 ± 0.0005 Å
c	15.2047 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	924.08 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
178873 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02.	4110277.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110277.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110277.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110277.cif