Crystallography Open Database

Information card for entry 7113039

Preview

Coordinates	7113039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 N4 O7
Calculated formula	C17 H22 N4 O7
SMILES	[C@@]12([C@H]3C([C@@H](CC1)C3)(C)C)[C@H](C2)[NH3+].c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Chiral cyclopropylamines in the synthesis of new ligands; first asymmetric Alkyl-BIAN compounds.
Authors of publication	Hagar, Mohamed; Ragaini, Fabio; Monticelli, Elena; Caselli, Alessandro; Macchi, Piero; Casati, Nicola
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	33
Pages of publication	6153 - 6155
a	7.033 ± 0.003 Å
b	11.108 ± 0.004 Å
c	24.782 ± 0.009 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1936 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0944
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113039.cif
112218	2014-04-30	cif/ Adding structures of 7113038, 7113039, 7113040, 7113041 via cif-deposit CGI script.	7113039.cif