Crystallography Open Database

Information card for entry 7053955

Preview

Coordinates	7053955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 O2
Calculated formula	C22 H16 O2
SMILES	O=C1c2ccccc2C(C=C1C)=C1c2c(C(=O)C(=C1)C)cccc2
Title of publication	Cu(ii) conjugation along the transformation of a vitamin K3 derivative to a dinaphthoquinone methide radical
Authors of publication	Badave, Kirti D.; Patil, Shalaka S.; Khan, Ayesha A.; Srinivas, Darbha; Butcher, Raymond J.; Gonnade, Rajesh G.; Puranik, Vedavati G.; Pinjari, Rahul V.; Gejji, Shridhar P.; Rane, Sandhya Y.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	277
a	7.508 ± 0.0004 Å
b	9.0339 ± 0.0007 Å
c	12.3483 ± 0.0007 Å
α	82.421 ± 0.005°
β	87.073 ± 0.004°
γ	65.899 ± 0.006°
Cell volume	757.85 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180093 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39.	7053955.cif
105653	2014-03-12	cif/ Adding structures of 7053955 via cif-deposit CGI script.	7053955.cif