Crystallography Open Database

Information card for entry 4027458

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Structure parameters

Formula	C23 H25 N3 O2 S
Calculated formula	C23 H25 N3 O2 S
SMILES	S(=O)(=O)(N1Cc2c(c(nc(c2C1)C)N(C)C)c1ccccc1)c1ccc(cc1)C
Title of publication	Iron-Catalyzed Formation of 2-Aminopyridines from Diynes and Cyanamides
Authors of publication	Timothy K. Lane; Brendan R. D'Souza; Janis Louie
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7555 - 7563
a	10.302 ± 0.0003 Å
b	9.9176 ± 0.0003 Å
c	20.2026 ± 0.0008 Å
α	90°
β	94.2098 ± 0.0019°
γ	90°
Cell volume	2058.55 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027458.cif
178453	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027458.cif
81540	2013-04-15	cif/ Adding structures of 4027458 via cif-deposit CGI script.	4027458.cif