Crystallography Open Database

Information card for entry 1506937

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Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	O=C1C(=O)C(=C1N(C)c1ccccc1)N(C)c1ccccc1
Title of publication	The use of squaric acid as a scaffold for cofacial phenyl rings.
Authors of publication	Muthyala, Rajeev S.; Subramaniam, Gopal; Todaro, Louis
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	25
Pages of publication	4663 - 4665
a	7.423 ± 0.0015 Å
b	14.598 ± 0.003 Å
c	13.89 ± 0.003 Å
α	90°
β	92.82 ± 0.03°
γ	90°
Cell volume	1503.3 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1277
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506937.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506937.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506937.cif
51559	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506937 via cif-deposit CGI script.	1506937.cif