Crystallography Open Database

Information card for entry 1553566

Preview

Coordinates	1553566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O8
Calculated formula	C20 H21 N O8
SMILES	N12C(C=C(C1(O)c1ccccc1C2=O)C(=O)OCC)(C(=O)OCC)C(=O)OCC
Title of publication	Synthesis of tricyclic 3-hydroxyisoindolin-1-ones via triethylamine-catalyzed domino reactions of electron-deficient alkynes with phthalimidomalonate derivatives
Authors of publication	Zhang, Li; Zhang, Beichen; Jiang, Teng; Lu, Tao; Zhou, Qingfa
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	119
a	8.101 ± 0.0016 Å
b	19.041 ± 0.004 Å
c	13.693 ± 0.003 Å
α	90°
β	107.19 ± 0.03°
γ	90°
Cell volume	2017.8 ± 0.8 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	0.1304
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
235144 (current)	2019-11-23	cif/ Adding structures of 1553566 via cif-deposit CGI script.	1553566.cif