Crystallography Open Database

Information card for entry 1511966

1511965 << 1511966 >> 1511967

Preview

Coordinates	1511966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	O=C(c1c([nH]c2c1cccc2)C)c1c(OC)cccc1
Title of publication	Heterocycle-Heterocycle Strategies: (2-Nitrophenyl)isoxazole Precursors to 4-Aminoquinolines, 1H-Indoles, and Quinolin-4(1H)-ones.
Authors of publication	Coffman, Keith C.; Palazzo, Teresa A.; Hartley, Timothy P.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2062 - 2065
a	7.3367 ± 0.0002 Å
b	8.3229 ± 0.0002 Å
c	10.8176 ± 0.0002 Å
α	94.29 ± 0.001°
β	98.457 ± 0.001°
γ	96.954 ± 0.001°
Cell volume	645.67 ± 0.03 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0359
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1511966.cif
85847	2013-05-07	cif/ Adding structures of 1511966 via cif-deposit CGI script.	1511966.cif