Crystallography Open Database

Information card for entry 4026728

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Structure parameters

Formula	C112 H176 Cl16 N64
Calculated formula	C112 H176 Cl16 N64
Title of publication	Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions
Authors of publication	Brendan Kelly; Daniel H. O'Donovan; John O'Brien; Thomas McCabe; Fernando Blanco; Isabel Rozas
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9216 - 9227
a	12.516 ± 0.003 Å
b	24.947 ± 0.005 Å
c	12.942 ± 0.003 Å
α	90°
β	116.07 ± 0.03°
γ	90°
Cell volume	3629.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026728.cif
178446	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026728.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026728.cif
40803	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026728 via cif-deposit CGI script.	4026728.cif