Crystallography Open Database

Information card for entry 1501924

1501923 << 1501924 >> 1501925

Preview

Coordinates	1501924.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-Hydoxy-2-methylphenacyl)-2-oxoethyl Formate
Formula	C10 H10 O4
Calculated formula	C10 H10 O4
SMILES	O(CC(=O)c1c(cc(O)cc1)C)C=O
Title of publication	The power of solvent in altering the course of photorearrangements.
Authors of publication	Šebej, Peter; Lim, Bum Hee; Park, Bong Ser; Givens, Richard S.; Klán, Petr
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	4
Pages of publication	644 - 647
a	6.764 ± 0.003 Å
b	4.4614 ± 0.0019 Å
c	29.113 ± 0.012 Å
α	90°
β	90.547 ± 0.005°
γ	90°
Cell volume	878.5 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2214
Weighted residual factors for all reflections included in the refinement	0.2318
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1501924.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501924.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501924.cif
35265	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501924 via cif-deposit CGI script.	1501924.cif