Crystallography Open Database

Information card for entry 4033583

Preview

Coordinates	4033583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N5 O6
Calculated formula	C20 H17 N5 O6
SMILES	C1(=O)N(C(=O)C(C(=O)N1C)=C1c2ccccc2C(=C2C(=O)N(C(=O)N(C2=O)C)C)N1)C
Title of publication	1,3-Diylideneisoindolines: Synthesis, Structure, Redox, and Optical Properties.
Authors of publication	Zatsikha, Yuriy V.; Schrage, Briana R.; Meyer, Julia; Nemykin, Victor N.; Ziegler, Christopher J.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	10
Pages of publication	6217 - 6222
a	38.945 ± 0.002 Å
b	4.5998 ± 0.0003 Å
c	26.6918 ± 0.0016 Å
α	90°
β	133.009 ± 0.002°
γ	90°
Cell volume	3496.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
223217 (current)	2019-11-04	cif/ Updating files of 4033583, 4033584, 4033585 Original log message: Adding full bibliography for 4033583--4033585.cif.	4033583.cif
215103	2019-05-13	cif/ Adding structures of 4033583 via cif-deposit CGI script.	4033583.cif