Crystallography Open Database

Information card for entry 1503658

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Structure parameters

Formula	C23 H15 N3 S
Calculated formula	C23 H15 N3 S
Title of publication	Diversity-Oriented Synthesis of Kröhnke Pyridines
Authors of publication	Jiang, Bo; Hao, Wen-Juan; Wang, Xiang; Shi, Feng; Tu, Shu-Jiang
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	846
a	11.2726 ± 0.0014 Å
b	11.8903 ± 0.0015 Å
c	14.5544 ± 0.0017 Å
α	86.571 ± 0.002°
β	88.755 ± 0.002°
γ	81.249 ± 0.001°
Cell volume	1924.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1233
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503658.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.	1503658.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503658.cif
38846	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503658 via cif-deposit CGI script.	1503658.cif