Crystallography Open Database

Information card for entry 7204361

7204360 << 7204361 >> 7204362

Preview

Coordinates	7204361.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	4-(8-methoxynaphth-1-yl)but-3-yn-2-one
Formula	C15 H12 O2
Calculated formula	C15 H12 O2
SMILES	O(c1cccc2cccc(c12)C#CC(=O)C)C
Title of publication	Interactions between alkynes and methoxy or dimethylamino groups in peri-naphthalene systems
Authors of publication	Bell, Paul C.; Skranc, Wolfgang; Formosa, Xavier; O'Leary, Jane; Wallis, John D.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	5
Pages of publication	878
a	8.1848 ± 0.0002 Å
b	13.7072 ± 0.0004 Å
c	20.2962 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2277.04 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for all reflections	0.1146
Weighted residual factors for significantly intense reflections	0.1033
Goodness-of-fit parameter for all reflections	1.07
Goodness-of-fit parameter for significantly intense reflections	1.104
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7204361.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7204361.cif
180374	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/43.	7204361.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7204361.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204361.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204361.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204361.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204361.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204361.cif