Crystallography Open Database

Information card for entry 1504789

Preview

Coordinates	1504789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H105 N5 O6 Zn2
Calculated formula	C85 H105 N5 O6 Zn2
SMILES	[Zn]123([OH2])Oc4c(C=[N]3c3c([N]1=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc3)cc(cc4C(C)(C)C)C(C)(C)C.[N]12[Zn]3(Oc4c(C=2)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])Oc2c(cc(cc2C=[N]3c2ccccc12)C(C)(C)C)C(C)(C)C.n1c2ccccc2cc2ccccc12
Title of publication	Colorimetric discrimination between important alkaloid nuclei mediated by a bis-salphen chromophore.
Authors of publication	Wezenberg, Sander J.; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Kleij, Arjan W.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3311 - 3314
a	11.607 ± 0.007 Å
b	25.129 ± 0.014 Å
c	26.947 ± 0.013 Å
α	90°
β	101.34 ± 0.03°
γ	90°
Cell volume	7706 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	1504789.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504789.cif
42365	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504788, 1504789, 1504790 via cif-deposit CGI script.	1504789.cif