Crystallography Open Database

Information card for entry 1503561

Preview

Coordinates	1503561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	[nH]1c(C(c2[nH]c(C=O)cc2)(C)C)ccc1C=O
Title of publication	Colorimetric sensing of fluoride ion by new expanded calix[4]pyrrole through anion-π interaction.
Authors of publication	Mahanta, Sanjeev P.; Kumar, B. Sathish; Baskaran, Sambath; Sivasankar, Chinnappan; Panda, Pradeepta K.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	2
Pages of publication	548 - 551
a	16.7103 ± 0.0015 Å
b	11.6052 ± 0.001 Å
c	12.5938 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2442.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176729 (current)	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.	1503561.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503561.cif
37925	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503560, 1503561, 1503562, 1503563, 1503564, 1503565 via cif-deposit CGI script.	1503561.cif