Crystallography Open Database

Information card for entry 4512424

Preview

Coordinates	4512424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 N O4
Calculated formula	C29 H33 N O4
SMILES	O=c1[nH]c2c(cc1C1C3=C(OC4=C1C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc(cc2)C(C)C
Title of publication	Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.
Authors of publication	Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing
Journal of publication	ACS combinatorial science
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	24 - 31
a	12.9044 ± 0.0009 Å
b	12.0994 ± 0.0005 Å
c	17.6179 ± 0.001 Å
α	90°
β	110.508 ± 0.007°
γ	90°
Cell volume	2576.4 ± 0.3 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	0.0636
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179671 (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 4/51/24.	4512424.cif
130423	2015-02-04	cif/ Updating files of 4512423, 4512424 Original log message: Adding full bibliography for 4512423--4512424.cif.	4512424.cif
128176	2014-12-06	cif/ Adding structures of 4512424 via cif-deposit CGI script.	4512424.cif