Crystallography Open Database

Information card for entry 4027792

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Structure parameters

Formula	C14 H17 N3 O2
Calculated formula	C14 H17 N3 O2
SMILES	O1CCN=C2NC(=NCCOCC1)c1ccccc21
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	8.9063 ± 0.0003 Å
b	10.331 ± 0.0003 Å
c	13.8954 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1278.53 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0259
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
201982 (current)	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.	4027792.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.	4027792.cif
81878	2013-04-17	cif/ Adding structures of 4027792 via cif-deposit CGI script.	4027792.cif