Crystallography Open Database

Information card for entry 1502181

Preview

Coordinates	1502181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 O2
Calculated formula	C22 H16 O2
SMILES	o1c(=O)cc(cc1Cc1ccccc1)c1cc2ccccc2cc1
Title of publication	Syntheses of α-pyrones using gold-catalyzed coupling reactions.
Authors of publication	Luo, Tuoping; Dai, Mingji; Zheng, Shao-Liang; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	2834 - 2836
a	16.095 ± 0.002 Å
b	7.1088 ± 0.0009 Å
c	7.0468 ± 0.0009 Å
α	90°
β	102.5 ± 0.007°
γ	90°
Cell volume	787.16 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
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.	1502181.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502181.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502181.cif
35491	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502181 via cif-deposit CGI script.	1502181.cif