Crystallography Open Database

Information card for entry 1511972

1511971 << 1511972 >> 1511973

Preview

Coordinates	1511972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N6
Calculated formula	C26 H22 N6
SMILES	Cc1nn(c2c1c1c(nc3c(c1c(n2)c1ccccc1)c(C)nn3C)c1ccccc1)C
Title of publication	Novel Double [3 + 2 + 1] Heteroannulation for Forming Unprecedented Dipyrazolo-Fused 2,6-Naphthyridines
Authors of publication	Fan, Wei; Ye, Qin; Xu, Hai-Wei; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2258
a	5.7094 ± 0.0005 Å
b	8.0503 ± 0.0007 Å
c	12.0187 ± 0.0011 Å
α	96.617 ± 0.001°
β	102.096 ± 0.002°
γ	90.948 ± 0.001°
Cell volume	536.07 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	1511972.cif
85853	2013-05-07	cif/ Adding structures of 1511972 via cif-deposit CGI script.	1511972.cif