Crystallography Open Database

Information card for entry 4027791

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Structure parameters

Formula	C14 H19 N3 O3
Calculated formula	C14 H19 N3 O3
SMILES	C12c3ccccc3C(N2)=NCCOCCOCCN=1.O
Title of publication	Phthalocrowns: Isoindoline-Crown Ether Macrocycles
Authors of publication	Ingrid-Suzy Tamgho; James T. Engle; Christopher J. Ziegler
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11372 - 11376
a	10.461 ± 0.005 Å
b	8.172 ± 0.004 Å
c	16.1 ± 0.007 Å
α	90°
β	95.244 ± 0.008°
γ	90°
Cell volume	1370.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0597
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027791.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027791.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027791.cif
81877	2013-04-17	cif/ Adding structures of 4027791 via cif-deposit CGI script.	4027791.cif