Crystallography Open Database

Information card for entry 1511965

1511964 << 1511965 >> 1511966

Preview

Coordinates	1511965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O
Calculated formula	C16 H13 N O
SMILES	c12[nH]c(c(c2cccc1)C(=O)c1ccccc1)C
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	22.7298 ± 0.0008 Å
b	7.4458 ± 0.0003 Å
c	14.682 ± 0.0005 Å
α	90°
β	106.344 ± 0.001°
γ	90°
Cell volume	2384.39 ± 0.15 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1511965.cif
85846	2013-05-07	cif/ Adding structures of 1511965 via cif-deposit CGI script.	1511965.cif