Crystallography Open Database

Information card for entry 7153029

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Structure parameters

Chemical name	7-benzyl-4-phenyl-5-(phenylthio)-7H-pyrrolo[2,3-d]pyrimidine
Formula	C25 H19 N3 S
Calculated formula	C25 H19 N3 S
SMILES	n1cnc2c(c1c1ccccc1)c(cn2Cc1ccccc1)Sc1ccccc1
Title of publication	Direct C-H sulfenylation of purines and deazapurines.
Authors of publication	Klečka, Martin; Pohl, Radek; Cejka, Jan; Hocek, Michal
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	31
Pages of publication	5189 - 5193
a	5.9059 ± 0.0003 Å
b	13.568 ± 0.0005 Å
c	24.5309 ± 0.0009 Å
α	90°
β	91.499 ± 0.004°
γ	90°
Cell volume	1965.02 ± 0.14 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.0885
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153029.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153029.cif
87733	2013-08-27	cif/ Adding structures of 7153028, 7153029 via cif-deposit CGI script.	7153029.cif