Crystallography Open Database

Information card for entry 1508793

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Structure parameters

Formula	C16 H13 N O2
Calculated formula	C16 H13 N O2
SMILES	Nc1c2c(c3C(=O)c4ccccc4Oc3c1)CCC2
Title of publication	An organic molecule modulated chemoselective cyclization of alkynyl nitriles tethered to 2-alkyl substituted chromones with multireactive sites.
Authors of publication	Huang, Liping; Liu, Yang; Xie, Fuchun; Hu, Youhong
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	6122 - 6125
a	8.182 ± 0.0008 Å
b	10.6061 ± 0.0011 Å
c	13.7522 ± 0.0014 Å
α	90°
β	90.956 ± 0.002°
γ	90°
Cell volume	1193.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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.	1508793.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.	1508793.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508793.cif
72262	2013-01-21	cif/ Adding structures of 1508793 via cif-deposit CGI script.	1508793.cif