Crystallography Open Database

Information card for entry 4023484

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Structure parameters

Formula	C28 H23 N3 O4
Calculated formula	C28 H23 N3 O4
SMILES	O(c1cc(nc(c1)C#Cc1nc(cc(O)c1)C#Cc1nc(cc(OC)c1)C#CC)C#CC)C.OC
Title of publication	Saccharide Recognition-Induced Transformation of Pyridine-Pyridone Alternate Oligomers from Self-Dimer to Helical Complex
Authors of publication	Hajime Abe; Hiroshi Machiguchi; Shinya Matsumoto; Masahiko Inouye
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4650 - 4661
a	8.376 ± 0.002 Å
b	23.27 ± 0.006 Å
c	12.566 ± 0.003 Å
α	90°
β	98.76 ± 0.02°
γ	90°
Cell volume	2420.5 ± 1.1 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4023484.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023484.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023484.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023484.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023484.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023484.cif