Crystallography Open Database

Information card for entry 4510270

Preview

Coordinates	4510270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 N2 O5
Calculated formula	C34 H28 N2 O5
SMILES	N1(c2nc3c(cc2C(C2=C1CC(CC2=O)(C)C)c1c(=O)oc2c(c1O)cccc2)cccc3)c1ccc(OC)cc1
Title of publication	Efficient Synthesis of Functionalized Benzo[b][1,8]naphthyridine Derivatives via Three-Component Reaction Catalyzed by l-Proline.
Authors of publication	Fu, Lei; Lin, Wei; Hu, Ming-Hua; Liu, Xue-Cheng; Huang, Zhi-Bin; Shi, Da-Qing
Journal of publication	ACS combinatorial science
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	238
a	8.3089 ± 0.0011 Å
b	16.1429 ± 0.0015 Å
c	20.651 ± 0.002 Å
α	90°
β	100.411 ± 0.002°
γ	90°
Cell volume	2724.3 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2151
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510270.cif
115627	2014-06-05	cif/ Updating files of 4510270 Original log message: Adding full bibliography for 4510270.cif.	4510270.cif
108962	2014-04-06	cif/ Adding structures of 4510270 via cif-deposit CGI script.	4510270.cif