Crystallography Open Database

Information card for entry 7154162

Preview

Coordinates	7154162.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Z. Fan
Formula	C39 H26 Cl2 N2 O
Calculated formula	C39 H26 Cl2 N2 O
SMILES	Clc1c(Cl)c(=O)n(c2c3c(c(c(c4ccccc4)c(c3c3ccccc3)c3ccccc3)c3ccccc3)c(cc2)C)nc1
Title of publication	Late-stage diversification of biologically active pyridazinones via a direct C-H functionalization strategy.
Authors of publication	Li, Wei; Fan, Zhoulong; Geng, Kaijun; Xu, Youjun; Zhang, Ao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	2
Pages of publication	539 - 548
a	7.1928 ± 0.0003 Å
b	13.3215 ± 0.0006 Å
c	32.7007 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3133.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
180327 (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 7/15/41.	7154162.cif
133474	2015-03-06	cif/ Updating files of 7154162 Original log message: Adding full bibliography for 7154162.cif.	7154162.cif
125723	2014-10-23	cif/ Adding structures of 7154162 via cif-deposit CGI script.	7154162.cif