Crystallography Open Database

Information card for entry 1503946

Preview

Coordinates	1503946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 O5
Calculated formula	C24 H24 O5
SMILES	O1C[C@@H]2[C@H](C1)[C@@H](C(=C([C@@H]2C(=O)OC)c1ccccc1)c1ccccc1)C(=O)OC
Title of publication	Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60).
Authors of publication	Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2527 - 2530
a	16.5901 ± 0.0013 Å
b	6.2077 ± 0.0005 Å
c	21.518 ± 0.002 Å
α	90°
β	112.619 ± 0.001°
γ	90°
Cell volume	2045.6 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
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	0.0702
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503946.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503946.cif
39204	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503946 via cif-deposit CGI script.	1503946.cif