Crystallography Open Database

Information card for entry 1519312

1519311 << 1519312 >> 1519313

Preview

Coordinates	1519312.cif

Structure parameters

Formula	C21 H21 N O3
Calculated formula	C21 H21 N O3
SMILES	O=C1N(c2c(c3c1cccc3)cccc2)CC#CC(OCC)OCC
Title of publication	5-(4,4-Diethoxybut-2-yn-1-yl)phenanthridin-6(5H)-one
Authors of publication	Gelbrich, Thomas; Le Strat, Frederic; Harrowven, David C; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	400
a	25.85 ± 0.003 Å
b	4.6425 ± 0.0007 Å
c	16.978 ± 0.003 Å
α	90°
β	123.95 ± 0.03°
γ	90°
Cell volume	1690.2 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	1519312.cif
135663	2015-05-07	cif/ Adding structures of 1519312 via cif-deposit CGI script.	1519312.cif