Crystallography Open Database

Information card for entry 1518419

Preview

Coordinates	1518419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O
Calculated formula	C25 H22 N2 O
SMILES	c1(c2ccccc2c2ccccc2n1)CC1ON=C(C1(C)C)c1ccccc1
Title of publication	Synthesis of isoxazoline-functionalized phenanthridines via iminoxyl radical-participated cascade sequence.
Authors of publication	Yang, Xiu-Long; Chen, Fei; Zhou, Neng-Neng; Yu, Wei; Han, Bing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6476 - 6479
a	17.688 ± 0.0016 Å
b	10.0067 ± 0.0007 Å
c	21.9732 ± 0.0018 Å
α	90°
β	100.303 ± 0.008°
γ	90°
Cell volume	3826.5 ± 0.5 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1518419.cif
176729	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.	1518419.cif
131517	2015-02-08	cif/ Updating files of 1518419 Original log message: Adding full bibliography for 1518419.cif.	1518419.cif
128688	2014-12-13	cif/ Adding structures of 1518419 via cif-deposit CGI script.	1518419.cif