Crystallography Open Database

Information card for entry 7218399

Preview

Coordinates	7218399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H19 N3 O2
Calculated formula	C29 H19 N3 O2
SMILES	c1(cc(c(c2n1c1c(ccc(c1)N(=O)=O)n2)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Construction of Fluorescence-tunable Pyrido-Fused Benzimidazoles via Direct Intramolecular C-H amination under Transition-Metal-Free Conditions
Authors of publication	Gao, peng; Gong, Weitao; Li, Gang; Hassan, Mehdi; Ning, Guiling; Yu, jingjie
Journal of publication	RSC Adv.
Year of publication	2014
a	7.9933 ± 0.0015 Å
b	11.481 ± 0.002 Å
c	12.651 ± 0.002 Å
α	86.659 ± 0.014°
β	72.316 ± 0.013°
γ	86.751 ± 0.014°
Cell volume	1103.3 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0914
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218399.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7218399.cif
125133	2014-10-09	cif/ Adding structures of 7218399 via cif-deposit CGI script.	7218399.cif