Crystallography Open Database

Information card for entry 1504270

Preview

Coordinates	1504270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24.26 Cl2.74 F N2 Ni O4
Calculated formula	C27 H24.261 Cl2.739 F N2 Ni O4
SMILES	[Ni]123Oc4ccccc4C=[N]2[C@@H]([C@]([N]3=c2c(cccc2)O1)(C(=O)OCC)C)c1ccc(F)cc1.C(Cl)(Cl)Cl
Title of publication	Stereospecific synthesis of alpha-substituted syn-alpha,beta-diamino acids by the diaza-Cope rearrangement.
Authors of publication	Kim, Hyunwoo; Chin, Jik
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5258 - 5260
a	10.9019 ± 0.0009 Å
b	13.4448 ± 0.0011 Å
c	18.6462 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2733 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1221
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504270.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504270.cif
39558	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504270 via cif-deposit CGI script.	1504270.cif