Crystallography Open Database

Information card for entry 4030318

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Structure parameters

Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
SMILES	O(c1ccc(cc1)c1c(=O)n(ccc1)C)C
Title of publication	Iron-Catalyzed Regioselective Direct Arylation at the C-3 Position of N-Alkyl-2-pyridone.
Authors of publication	Modak, Atanu; Rana, Sujoy; Maiti, Debabrata
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	296
a	6.2791 ± 0.0013 Å
b	9.689 ± 0.0019 Å
c	17.74 ± 0.004 Å
α	79.89 ± 0.03°
β	87.19 ± 0.03°
γ	81.26 ± 0.03°
Cell volume	1049.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030318.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030318.cif
130724	2015-02-04	cif/ Updating files of 4030318, 4030319 Original log message: Adding full bibliography for 4030318--4030319.cif.	4030318.cif
128656	2014-12-13	cif/ Adding structures of 4030318 via cif-deposit CGI script.	4030318.cif