Crystallography Open Database

Information card for entry 1501854

Preview

Coordinates	1501854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ABIV-284
Formula	C17 H17 N3
Calculated formula	C17 H17 N3
SMILES	c1ccccc1C1=NNC(=NC1(C)C)c1ccccc1
Title of publication	DAST-mediated cyclization of α,α-disubstituted-α-acylaminoketones: efficient and divergent synthesis of unprecedented heterocycles.
Authors of publication	Bigot, Aurélien; Blythe, Judith; Pandya, Chirag; Wagner, Trixie; Loiseleur, Olivier
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	192 - 195
a	12.632 ± 0.003 Å
b	9.666 ± 0.002 Å
c	12.804 ± 0.003 Å
α	90°
β	116.024 ± 0.007°
γ	90°
Cell volume	1404.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1501854.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501854.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501854.cif
35205	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501854 via cif-deposit CGI script.	1501854.cif