Crystallography Open Database

Information card for entry 7153138

Preview

Coordinates	7153138.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,3-Dihydro-1H-benzo[g]pyrimido[1,2-a][1,8]naphthyridin-5-yl)(phenyl)methanone
Formula	C22 H17 N3 O
Calculated formula	C22 H17 N3 O
SMILES	n1c2ccccc2cc2c1N1CCCN=C1C(=C2)C(=O)c1ccccc1
Title of publication	Regioselective construction of 1,3-diazaheterocycle fused [1,2-a][1,8]naphthyridine derivatives via cascade reaction of quinolines with heterocyclic ketene aminals: a joint experimental-computational approach.
Authors of publication	Zhang, Yi-Chuan; Liu, Zhi-Cheng; Yang, Rui; Zhang, Ji-Hong; Yan, Sheng-Jiao; Lin, Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	42
Pages of publication	7276 - 7288
a	12.3869 ± 0.0016 Å
b	5.4576 ± 0.0007 Å
c	24.843 ± 0.003 Å
α	90°
β	101.217 ± 0.002°
γ	90°
Cell volume	1647.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0699
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153138.cif
90701	2013-11-18	cif/ Adding structures of 7153138 via cif-deposit CGI script.	7153138.cif