Crystallography Open Database

Information card for entry 7223009

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Structure parameters

Formula	C24 H25 N5 O
Calculated formula	C24 H25 N5 O
SMILES	N(c1c(C(=O)CCCCC)cccc1)c1ncnc2n(Cc3ccccc3)cnc12
Title of publication	Palladium-catalysed ortho-acylation of 6-anilinopurines/purine nucleosides via C-H activation
Authors of publication	Swamy, K. C. Kumara; Allu, Srinivasarao
Journal of publication	RSC Adv.
Year of publication	2015
a	8.249 ± 0.003 Å
b	9.685 ± 0.003 Å
c	14.06 ± 0.005 Å
α	94.073 ± 0.006°
β	91.653 ± 0.006°
γ	107.489 ± 0.006°
Cell volume	1067.2 ± 0.6 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 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	0.0593
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223009.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7223009.cif
169706	2015-10-23	cif/ Adding structures of 7223009 via cif-deposit CGI script.	7223009.cif