Crystallography Open Database

Information card for entry 1504788

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Structure parameters

Formula	C45 H53 N3 O2 Zn
Calculated formula	C45 H53 N3 O2 Zn
SMILES	[Zn]123(Oc4c(C=[N]3c3c([N]2=Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cccc3)cc(cc4C(C)(C)C)C(C)(C)C)[n]1cccc2c1cccc2
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	13.4716 ± 0.0012 Å
b	16.8715 ± 0.0015 Å
c	17.4493 ± 0.0014 Å
α	90°
β	94.355 ± 0.004°
γ	90°
Cell volume	3954.5 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504788.cif
176729	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.	1504788.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504788.cif
42365	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504788, 1504789, 1504790 via cif-deposit CGI script.	1504788.cif