Crystallography Open Database

Information card for entry 1502148

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Structure parameters

Formula	C18 H15 N O
Calculated formula	C18 H15 N O
SMILES	c12c(cccc1ccc(/C=C/c1ccccc1)n2)OC
Title of publication	Iron-catalyzed direct alkenylation of 2-substituted azaarenes with N-sulfonyl aldimines via C-H bond activation.
Authors of publication	Qian, Bo; Xie, Pan; Xie, Yinjun; Huang, Hanmin
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2580 - 2583
a	10.424 ± 0.019 Å
b	16.83 ± 0.003 Å
c	7.934 ± 0.015 Å
α	90°
β	94.025 ± 0.019°
γ	90°
Cell volume	1388 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502148.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.	1502148.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502148.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502148.cif
35466	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502148 via cif-deposit CGI script.	1502148.cif