Crystallography Open Database

Information card for entry 4033585

Preview

Coordinates	4033585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N O8
Calculated formula	C20 H17 N O8
SMILES	CC1(C)OC(=O)C(=C2c3c(C(=C4C(=O)OC(C)(C)OC4=O)N2)cccc3)C(=O)O1
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	6.6482 ± 0.0002 Å
b	12.1779 ± 0.0003 Å
c	12.733 ± 0.0003 Å
α	62.607 ± 0.001°
β	75.839 ± 0.002°
γ	88.593 ± 0.002°
Cell volume	882.82 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4033585.cif
215105	2019-05-13	cif/ Adding structures of 4033585 via cif-deposit CGI script.	4033585.cif