Crystallography Open Database

Information card for entry 1501683

Preview

Coordinates	1501683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 O2
Calculated formula	C14 H10 O2
SMILES	O1c2ccccc2[C@@H](C1=O)c1ccccc1
Title of publication	Actual structure, thermodynamic driving force, and mechanism of benzofuranone-typical compounds as antioxidants in solution.
Authors of publication	Zhu, Xiao-Qing; Zhou, Jian; Wang, Chun-Hua; Li, Xiu-Tao; Jing, Sha
Journal of publication	The journal of physical chemistry. B
Year of publication	2011
Journal volume	115
Journal issue	13
Pages of publication	3588 - 3603
a	8.1037 ± 0.0016 Å
b	10.127 ± 0.002 Å
c	12.519 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1027.4 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1501683.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501683.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501683.cif
35035	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501683 via cif-deposit CGI script.	1501683.cif