Crystallography Open Database

Information card for entry 4030892

Preview

Coordinates	4030892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O
Calculated formula	C15 H11 N O
SMILES	[nH]1c(cc2c(c1=O)cccc2)c1ccccc1
Title of publication	Isoquinolone Synthesis through SNAr Reaction of 2-Halobenzonitriles with Ketones Followed by Cyclization.
Authors of publication	Mayo, Muhammad Shareef; Yu, Xiaoqiang; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3998 - 4002
a	3.882 ± 0.005 Å
b	12.069 ± 0.014 Å
c	12.451 ± 0.016 Å
α	106.586 ± 0.014°
β	94.219 ± 0.019°
γ	90.27 ± 0.02°
Cell volume	557.4 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1549
Residual factor for significantly intense reflections	0.1247
Weighted residual factors for significantly intense reflections	0.3586
Weighted residual factors for all reflections included in the refinement	0.3851
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178487 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08.	4030892.cif
171446	2015-12-11	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tag with malformed values from multiple entries.	4030892.cif
138275	2015-06-05	cif/ Updating files of 4030892 Original log message: Adding full bibliography for 4030892.cif.	4030892.cif
134529	2015-03-31	cif/ Adding structures of 4030892 via cif-deposit CGI script.	4030892.cif