Crystallography Open Database

Information card for entry 1514712

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Structure parameters

Formula	C15 H17 N5 O2
Calculated formula	C15 H17 N5 O2
SMILES	O=C1N(C(=O)c2n(c(nc2N1CC)c1ncccc1)CC)C
Title of publication	Pd-catalyzed oxidative C–H/C–H cross-coupling of pyridines with heteroarenes
Authors of publication	Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2163
a	10.8034 ± 0.0005 Å
b	6.9959 ± 0.0003 Å
c	19.4702 ± 0.0011 Å
α	90°
β	102.269 ± 0.005°
γ	90°
Cell volume	1437.94 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
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	0.0827
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514712.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.	1514712.cif
110233	2014-04-18	cif/ Adding structures of 1514711, 1514712, 1514713, 1514714, 1514715 via cif-deposit CGI script.	1514712.cif